(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C35H36N4O4S — CID 126089563

About (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126089563) has the molecular formula C35H36N4O4S and a molecular weight of 608.76 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126089563
• Molecular Formula: C35H36N4O4S
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.25
• IUPAC Name: (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1c(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C35H36N4O4S/c1-22-29(27-9-5-6-10-30(27)38(22)21-23-11-14-25(15-12-23)39(41)42)20-37-34-32(33(40)36-19-26-8-7-17-43-26)28-16-13-24(35(2,3)4)18-31(28)44-34/h5-12,14-15,17,20,24H,13,16,18-19,21H2,1-4H3,(H,36,40)/t24-/m0/s1
• InChIKey: NSXYYYCQDKCIEQ-DEOSSOPVSA-N
• XLogP: 8.39
• TPSA: 102.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126089563) is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1c(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is NSXYYYCQDKCIEQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H36N4O4S/c1-22-29(27-9-5-6-10-30(27)38(22)21-23-11-14-25(15-12-23)39(41)42)20-37-34-32(33(40)36-19-26-8-7-17-43-26)28-16-13-24(35(2,3)4)18-31(28)44-34/h5-12,14-15,17,20,24H,13,16,18-19,21H2,1-4H3,(H,36,40)/t24-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 608.76 g/mol, XLogP of 8.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126089563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).