1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid

C72H71Cl2N9O9S2 — CID 160515932

About 1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid

1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid (PubChem CID 160515932) has the molecular formula C72H71Cl2N9O9S2 and a molecular weight of 1341.45 g/mol. Its IUPAC name is 1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
• PubChem CID: 160515932
• Molecular Formula: C72H71Cl2N9O9S2
• Molecular Weight: 1341.45 g/mol
• Exact Mass: 1339.42
• IUPAC Name: 1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
• SMILES: CC(C)=C(Cl)N(C)C.O=C(Cl)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2.O=C(O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2
• InChI: InChI=1S/C33H29ClN4O4S.C33H30N4O5S.C6H12ClN/c34-29(39)27-18-22-11-15-38(26-6-2-1-4-24(26)28(22)43-27)32(41)21-7-9-23(10-8-21)36-31(40)25-5-3-14-35-30(25)37-19-33(20-37)12-16-42-17-13-33;38-30(25-5-3-14-34-29(25)36-19-33(20-36)12-16-42-17-13-33)35-23-9-7-21(8-10-23)31(39)37-15-11-22-18-27(32(40)41)43-28(22)24-4-1-2-6-26(24)37;1-5(2)6(7)8(3)4/h1-10,14,18H,11-13,15-17,19-20H2,(H,36,40);1-10,14,18H,11-13,15-17,19-20H2,(H,35,38)(H,40,41);1-4H3
• InChIKey: QTQRNNCKLQMFRY-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 207.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.45
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

The IUPAC name of 1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid (CID 160515932) is 1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid.

What is the SMILES notation for 1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

The canonical SMILES for 1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid is CC(C)=C(Cl)N(C)C.O=C(Cl)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2.O=C(O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2.

What is the InChIKey of 1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

The InChIKey is QTQRNNCKLQMFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4O4S.C33H30N4O5S.C6H12ClN/c34-29(39)27-18-22-11-15-38(26-6-2-1-4-24(26)28(22)43-27)32(41)21-7-9-23(10-8-21)36-31(40)25-5-3-14-35-30(25)37-19-33(20-37)12-16-42-17-13-33;38-30(25-5-3-14-34-29(25)36-19-33(20-36)12-16-42-17-13-33)35-23-9-7-21(8-10-23)31(39)37-15-11-22-18-27(32(40)41)43-28(22)24-4-1-2-6-26(24)37;1-5(2)6(7)8(3)4/h1-10,14,18H,11-13,15-17,19-20H2,(H,36,40);1-10,14,18H,11-13,15-17,19-20H2,(H,35,38)(H,40,41);1-4H3.

What are the key properties of 1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid has a molecular weight of 1341.45 g/mol, XLogP of 13.88, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-N,N,2-trimethylprop-1-en-1-amine;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl chloride;6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid is sourced from PubChem (CID 160515932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).