[5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate

C29H36ClN3O5S — CID 69363726

IUPAC[5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate
SMILESCC(C)NCc1c(OC(=O)O)sc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCOCC3)c12
InChIInChI=1S/C29H36ClN3O5S/c1-18(2)31-16-22-26-27(39-28(22)38-29(35)36)24(19-6-4-3-5-7-19)25(20-8-10-21(30)11-9-20)33(26)17-23(34)32-12-14-37-15-13-32/h8-11,18-19,31H,3-7,12-17H2,1-2H3,(H,35,36)
InChIKeyFXEIOSVMGJTQJE-UHFFFAOYSA-N
MW574.14 g/mol
LogP6.48
Rot. Bonds8

About [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate

[5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate (PubChem CID 69363726) has the molecular formula C29H36ClN3O5S and a molecular weight of 574.14 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate
PubChem CID69363726
Molecular FormulaC29H36ClN3O5S
Molecular Weight574.14 g/mol
Exact Mass573.21
IUPAC Name[5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate
SMILESCC(C)NCc1c(OC(=O)O)sc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCOCC3)c12
InChIInChI=1S/C29H36ClN3O5S/c1-18(2)31-16-22-26-27(39-28(22)38-29(35)36)24(19-6-4-3-5-7-19)25(20-8-10-21(30)11-9-20)33(26)17-23(34)32-12-14-37-15-13-32/h8-11,18-19,31H,3-7,12-17H2,1-2H3,(H,35,36)
InChIKeyFXEIOSVMGJTQJE-UHFFFAOYSA-N
XLogP6.48
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.14
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate with MolForge

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Related Compounds

[5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(pyridin-4-ylmethylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate
CID 69364810
5-(4-chlorophenyl)-6-cyclohexyl-3-[(4-methylpiperazin-1-yl)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11319370
[6-cyclohexyl-5-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate
CID 69365422
2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(4-pentan-3-ylpiperazin-1-yl)ethyl]indole-6-carboxylic acid
CID 102184979
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-3-ylindole-6-carboxylic acid
CID 10026886
3-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 141109632
N-benzyl-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenylindole-6-carboxamide
CID 58923431
2-[[(1S)-1-cyclohexylethyl]amino]-1-morpholin-4-ylethanone
CID 81385307
5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11249722
methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate
CID 21105283
2-[1-(4-chloro-2-fluorophenyl)ethylamino]-1-morpholin-4-ylethanone
CID 167966859
3-cyclohexyl-2-(furan-3-yl)-N-methylsulfonyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxamide
CID 10075164

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate?
The IUPAC name of [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate (CID 69363726) is [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate?
The canonical SMILES for [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate is CC(C)NCc1c(OC(=O)O)sc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCOCC3)c12.
What is the InChIKey of [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate?
The InChIKey is FXEIOSVMGJTQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O5S/c1-18(2)31-16-22-26-27(39-28(22)38-29(35)36)24(19-6-4-3-5-7-19)25(20-8-10-21(30)11-9-20)33(26)17-23(34)32-12-14-37-15-13-32/h8-11,18-19,31H,3-7,12-17H2,1-2H3,(H,35,36).
What are the key properties of [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate?
[5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate has a molecular weight of 574.14 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-6-cyclohexyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-[(propan-2-ylamino)methyl]thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate is sourced from PubChem (CID 69363726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).