methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C40H42N4O7S2 — CID 19053013

About methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19053013) has the molecular formula C40H42N4O7S2 and a molecular weight of 754.93 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19053013
• Molecular Formula: C40H42N4O7S2
• Molecular Weight: 754.93 g/mol
• Exact Mass: 754.25
• IUPAC Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C40H42N4O7S2/c1-6-32(37(47)43-38-34(39(48)51-5)30-20-17-26(40(2,3)4)22-33(30)53-38)52-29-14-10-13-27(23-29)41-36(46)31(42-35(45)25-11-8-7-9-12-25)21-24-15-18-28(19-16-24)44(49)50/h7-16,18-19,21,23,26,32H,6,17,20,22H2,1-5H3,(H,41,46)(H,42,45)(H,43,47)/b31-21+
• InChIKey: UTPXWTJQHYIEHQ-NJZRLIGZSA-N
• XLogP: 8.51
• TPSA: 156.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.93
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_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 methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19053013) is methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCC(C(C)(C)C)C2.

What is the InChIKey of methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is UTPXWTJQHYIEHQ-NJZRLIGZSA-N. The full InChI is InChI=1S/C40H42N4O7S2/c1-6-32(37(47)43-38-34(39(48)51-5)30-20-17-26(40(2,3)4)22-33(30)53-38)52-29-14-10-13-27(23-29)41-36(46)31(42-35(45)25-11-8-7-9-12-25)21-24-15-18-28(19-16-24)44(49)50/h7-16,18-19,21,23,26,32H,6,17,20,22H2,1-5H3,(H,41,46)(H,42,45)(H,43,47)/b31-21+.

What are the key properties of methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 754.93 g/mol, XLogP of 8.51, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19053013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).