2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C30H32ClF3N4O4S — CID 66640708

About 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 66640708) has the molecular formula C30H32ClF3N4O4S and a molecular weight of 637.12 g/mol. Its IUPAC name is 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• PubChem CID: 66640708
• Molecular Formula: C30H32ClF3N4O4S
• Molecular Weight: 637.12 g/mol
• Exact Mass: 636.18
• IUPAC Name: 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• SMILES: CC(O)CN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C\c2ccc(Cl)c(C(F)(F)F)c2)CCC3)c1)CC(C)O
• InChI: InChI=1S/C30H32ClF3N4O4S/c1-17(39)14-38(15-18(2)40)16-20-5-3-6-21(11-20)27(41)36-29-26(22-7-4-8-25(22)43-29)28(42)37-35-13-19-9-10-24(31)23(12-19)30(32,33)34/h3,5-6,9-13,17-18,39-40H,4,7-8,14-16H2,1-2H3,(H,36,41)(H,37,42)/b35-13-
• InChIKey: XWGNQJBAJBRMOP-DEBNVXLLSA-N
• XLogP: 5.49
• TPSA: 114.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.12
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The IUPAC name of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 66640708) is 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

What is the SMILES notation for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The canonical SMILES for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CC(O)CN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C\c2ccc(Cl)c(C(F)(F)F)c2)CCC3)c1)CC(C)O.

What is the InChIKey of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The InChIKey is XWGNQJBAJBRMOP-DEBNVXLLSA-N. The full InChI is InChI=1S/C30H32ClF3N4O4S/c1-17(39)14-38(15-18(2)40)16-20-5-3-6-21(11-20)27(41)36-29-26(22-7-4-8-25(22)43-29)28(42)37-35-13-19-9-10-24(31)23(12-19)30(32,33)34/h3,5-6,9-13,17-18,39-40H,4,7-8,14-16H2,1-2H3,(H,36,41)(H,37,42)/b35-13-.

What are the key properties of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 637.12 g/mol, XLogP of 5.49, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 66640708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).