methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C33H33N3O4S3 — CID 18912178

IUPACmethyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)sc2c1CCCCCC2
InChIInChI=1S/C33H33N3O4S3/c1-40-32(38)30-23-13-4-2-3-5-16-26(23)43-31(30)35-29(37)20-41-22-12-10-11-21(19-22)34-33(39)36-24-14-6-8-17-27(24)42-28-18-9-7-15-25(28)36/h6-12,14-15,17-19,24,27H,2-5,13,16,20H2,1H3,(H,34,39)(H,35,37)
InChIKeyJDRBABLTKUNKRR-UHFFFAOYSA-N
MW631.85 g/mol
LogP7.93
Rot. Bonds6

About methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 18912178) has the molecular formula C33H33N3O4S3 and a molecular weight of 631.85 g/mol. Its IUPAC name is methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID18912178
Molecular FormulaC33H33N3O4S3
Molecular Weight631.85 g/mol
Exact Mass631.16
IUPAC Namemethyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)sc2c1CCCCCC2
InChIInChI=1S/C33H33N3O4S3/c1-40-32(38)30-23-13-4-2-3-5-16-26(23)43-31(30)35-29(37)20-41-22-12-10-11-21(19-22)34-33(39)36-24-14-6-8-17-27(24)42-28-18-9-7-15-25(28)36/h6-12,14-15,17-19,24,27H,2-5,13,16,20H2,1H3,(H,34,39)(H,35,37)
InChIKeyJDRBABLTKUNKRR-UHFFFAOYSA-N
XLogP7.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.85
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18912186
4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18898258
methyl 2-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909140
N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908491
methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18912056
4-[3-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18898268
methyl 2-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909152
methyl 2-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18911386
2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897728
6-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897862
ethyl 4-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318495
methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19317585

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 18912178) is methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is JDRBABLTKUNKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4S3/c1-40-32(38)30-23-13-4-2-3-5-16-26(23)43-31(30)35-29(37)20-41-22-12-10-11-21(19-22)34-33(39)36-24-14-6-8-17-27(24)42-28-18-9-7-15-25(28)36/h6-12,14-15,17-19,24,27H,2-5,13,16,20H2,1H3,(H,34,39)(H,35,37).
What are the key properties of methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 631.85 g/mol, XLogP of 7.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18912178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).