methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate

C58H57ClN4O8S2 — CID 159303970

IUPACmethyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
SMILESCOC(=O)c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3NC(=O)CCl)c(C3CCCCC3)c2s1.COC(=O)c1cc2c(s1)c(C1CCCCC1)c1n2CC(=O)Nc2cc(OCc3ccccc3)ccc2-1
InChIInChI=1S/C29H29ClN2O4S.C29H28N2O4S/c1-35-29(34)24-15-23-28(37-24)26(19-10-6-3-7-11-19)27(32-23)21-13-12-20(14-22(21)31-25(33)16-30)36-17-18-8-4-2-5-9-18;1-34-29(33)24-15-23-28(36-24)26(19-10-6-3-7-11-19)27-21-13-12-20(35-17-18-8-4-2-5-9-18)14-22(21)30-25(32)16-31(23)27/h2,4-5,8-9,12-15,19,32H,3,6-7,10-11,16-17H2,1H3,(H,31,33);2,4-5,8-9,12-15,19H,3,6-7,10-11,16-17H2,1H3,(H,30,32)
InChIKeyLBRJNMSMJGYEBI-UHFFFAOYSA-N
MW1037.70 g/mol
LogP14.22
Rot. Bonds13

About methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate

methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate (PubChem CID 159303970) has the molecular formula C58H57ClN4O8S2 and a molecular weight of 1037.70 g/mol. Its IUPAC name is methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
PubChem CID159303970
Molecular FormulaC58H57ClN4O8S2
Molecular Weight1037.70 g/mol
Exact Mass1036.33
IUPAC Namemethyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
SMILESCOC(=O)c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3NC(=O)CCl)c(C3CCCCC3)c2s1.COC(=O)c1cc2c(s1)c(C1CCCCC1)c1n2CC(=O)Nc2cc(OCc3ccccc3)ccc2-1
InChIInChI=1S/C29H29ClN2O4S.C29H28N2O4S/c1-35-29(34)24-15-23-28(37-24)26(19-10-6-3-7-11-19)27(32-23)21-13-12-20(14-22(21)31-25(33)16-30)36-17-18-8-4-2-5-9-18;1-34-29(33)24-15-23-28(36-24)26(19-10-6-3-7-11-19)27-21-13-12-20(35-17-18-8-4-2-5-9-18)14-22(21)30-25(32)16-31(23)27/h2,4-5,8-9,12-15,19,32H,3,6-7,10-11,16-17H2,1H3,(H,31,33);2,4-5,8-9,12-15,19H,3,6-7,10-11,16-17H2,1H3,(H,30,32)
InChIKeyLBRJNMSMJGYEBI-UHFFFAOYSA-N
XLogP14.22
TPSA149.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.70
LogP ≤ 514.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate with MolForge

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Related Compounds

methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 70916315
methyl 17-cyclohexyl-5-methoxy-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679105
1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone
CID 159955283
4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11477599
6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11432311
methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate
CID 59549050
2-chloro-N-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]-4-fluorophenyl]acetamide
CID 87159993
methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679065
3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one
CID 66801392
4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11408757
(7E)-17-cyclohexyl-18-(4-phenylmethoxyphenyl)-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
CID 68506131
4-methyl-7-phenylmethoxy-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 70496713

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate?
The IUPAC name of methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate (CID 159303970) is methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate.
What is the SMILES notation for methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate?
The canonical SMILES for methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate is COC(=O)c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3NC(=O)CCl)c(C3CCCCC3)c2s1.COC(=O)c1cc2c(s1)c(C1CCCCC1)c1n2CC(=O)Nc2cc(OCc3ccccc3)ccc2-1.
What is the InChIKey of methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate?
The InChIKey is LBRJNMSMJGYEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O4S.C29H28N2O4S/c1-35-29(34)24-15-23-28(37-24)26(19-10-6-3-7-11-19)27(32-23)21-13-12-20(14-22(21)31-25(33)16-30)36-17-18-8-4-2-5-9-18;1-34-29(33)24-15-23-28(36-24)26(19-10-6-3-7-11-19)27-21-13-12-20(35-17-18-8-4-2-5-9-18)14-22(21)30-25(32)16-31(23)27/h2,4-5,8-9,12-15,19,32H,3,6-7,10-11,16-17H2,1H3,(H,31,33);2,4-5,8-9,12-15,19H,3,6-7,10-11,16-17H2,1H3,(H,30,32).
What are the key properties of methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate?
methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate has a molecular weight of 1037.70 g/mol, XLogP of 14.22, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate is sourced from PubChem (CID 159303970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).