N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol

C21H29ClN4O2S3 — CID 145481294

About N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol

N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol (PubChem CID 145481294) has the molecular formula C21H29ClN4O2S3 and a molecular weight of 501.14 g/mol. Its IUPAC name is N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol.

Molecular Properties

• Compound Name: N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol
• PubChem CID: 145481294
• Molecular Formula: C21H29ClN4O2S3
• Molecular Weight: 501.14 g/mol
• Exact Mass: 500.11
• IUPAC Name: N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol
• SMILES: CN1CCc2cc(C(=O)N3C[C@H](NC(=O)c4ccc(Cl)s4)C[C@H]3CN)sc2CC1.CS
• InChI: InChI=1S/C20H25ClN4O2S2.CH4S/c1-24-6-4-12-8-17(28-15(12)5-7-24)20(27)25-11-13(9-14(25)10-22)23-19(26)16-2-3-18(21)29-16;1-2/h2-3,8,13-14H,4-7,9-11,22H2,1H3,(H,23,26);2H,1H3/t13-,14+;/m1./s1
• InChIKey: RZYBCRUNSQIQKG-DFQHDRSWSA-N
• XLogP: 3.01
• TPSA: 78.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.14
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol?

The IUPAC name of N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol (CID 145481294) is N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol.

What is the SMILES notation for N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol?

The canonical SMILES for N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol is CN1CCc2cc(C(=O)N3C[C@H](NC(=O)c4ccc(Cl)s4)C[C@H]3CN)sc2CC1.CS.

What is the InChIKey of N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol?

The InChIKey is RZYBCRUNSQIQKG-DFQHDRSWSA-N. The full InChI is InChI=1S/C20H25ClN4O2S2.CH4S/c1-24-6-4-12-8-17(28-15(12)5-7-24)20(27)25-11-13(9-14(25)10-22)23-19(26)16-2-3-18(21)29-16;1-2/h2-3,8,13-14H,4-7,9-11,22H2,1H3,(H,23,26);2H,1H3/t13-,14+;/m1./s1.

What are the key properties of N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol?

N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol has a molecular weight of 501.14 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol is sourced from PubChem (CID 145481294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).