(3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione

C24H29ClN4O4S — CID 155467635

IUPAC(3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione
SMILESCc1c(Cl)cc(NC(O)NCc2scc3c2CN([C@H]2CCCC(=O)NC2=O)C3=O)cc1C(C)C
InChIInChI=1S/C24H29ClN4O4S/c1-12(2)15-7-14(8-18(25)13(15)3)27-24(33)26-9-20-16-10-29(23(32)17(16)11-34-20)19-5-4-6-21(30)28-22(19)31/h7-8,11-12,19,24,26-27,33H,4-6,9-10H2,1-3H3,(H,28,30,31)/t19-,24?/m0/s1
InChIKeyKJOSUXFDZYWWJP-XGLRFROISA-N
MW505.04 g/mol
LogP3.46
Rot. Bonds7

About (3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione

(3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione (PubChem CID 155467635) has the molecular formula C24H29ClN4O4S and a molecular weight of 505.04 g/mol. Its IUPAC name is (3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione.

Molecular Properties

Compound Name(3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione
PubChem CID155467635
Molecular FormulaC24H29ClN4O4S
Molecular Weight505.04 g/mol
Exact Mass504.16
IUPAC Name(3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione
SMILESCc1c(Cl)cc(NC(O)NCc2scc3c2CN([C@H]2CCCC(=O)NC2=O)C3=O)cc1C(C)C
InChIInChI=1S/C24H29ClN4O4S/c1-12(2)15-7-14(8-18(25)13(15)3)27-24(33)26-9-20-16-10-29(23(32)17(16)11-34-20)19-5-4-6-21(30)28-22(19)31/h7-8,11-12,19,24,26-27,33H,4-6,9-10H2,1-3H3,(H,28,30,31)/t19-,24?/m0/s1
InChIKeyKJOSUXFDZYWWJP-XGLRFROISA-N
XLogP3.46
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione with MolForge

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Related Compounds

1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 157281457
1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea
CID 167082193
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
CID 155761911
1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 158675179
1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 155316217
2-(4-chlorophenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-2-oxoacetamide
CID 155316321
1-(3-chloro-4-methylphenyl)-3-[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]urea
CID 134608332
3-[3-[[(4-tert-butylphenyl)sulfanylamino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 155354867
(3S)-3-(3-bromo-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)azepane-2,7-dione
CID 134608405
1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 155316163
1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 157281454
1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(6-methylidene-2-oxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 158981700

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione?
The IUPAC name of (3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione (CID 155467635) is (3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione.
What is the SMILES notation for (3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione?
The canonical SMILES for (3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione is Cc1c(Cl)cc(NC(O)NCc2scc3c2CN([C@H]2CCCC(=O)NC2=O)C3=O)cc1C(C)C.
What is the InChIKey of (3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione?
The InChIKey is KJOSUXFDZYWWJP-XGLRFROISA-N. The full InChI is InChI=1S/C24H29ClN4O4S/c1-12(2)15-7-14(8-18(25)13(15)3)27-24(33)26-9-20-16-10-29(23(32)17(16)11-34-20)19-5-4-6-21(30)28-22(19)31/h7-8,11-12,19,24,26-27,33H,4-6,9-10H2,1-3H3,(H,28,30,31)/t19-,24?/m0/s1.
What are the key properties of (3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione?
(3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione has a molecular weight of 505.04 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[[(3-chloro-4-methyl-5-propan-2-ylanilino)-hydroxymethyl]amino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]azepane-2,7-dione is sourced from PubChem (CID 155467635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).