methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19054562) has the molecular formula C35H32BrN3O5S2 and a molecular weight of 718.70 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name	methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID	19054562
Molecular Formula	C35H32BrN3O5S2
Molecular Weight	718.70 g/mol
Exact Mass	717.10
IUPAC Name	methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILES	COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)sc2c1CCC(C)C2
InChI	InChI=1S/C35H32BrN3O5S2/c1-21-11-16-27-29(17-21)46-34(31(27)35(43)44-2)39-30(40)20-45-26-10-6-9-25(19-26)37-33(42)28(18-22-12-14-24(36)15-13-22)38-32(41)23-7-4-3-5-8-23/h3-10,12-15,18-19,21H,11,16-17,20H2,1-2H3,(H,37,42)(H,38,41)(H,39,40)/b28-18+
InChIKey	MPYKGKLCXZSGSA-MTDXEUNCSA-N
XLogP	7.56
TPSA	113.60 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.70
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19054562) is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)sc2c1CCC(C)C2.

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

The InChIKey is MPYKGKLCXZSGSA-MTDXEUNCSA-N. The full InChI is InChI=1S/C35H32BrN3O5S2/c1-21-11-16-27-29(17-21)46-34(31(27)35(43)44-2)39-30(40)20-45-26-10-6-9-25(19-26)37-33(42)28(18-22-12-14-24(36)15-13-22)38-32(41)23-7-4-3-5-8-23/h3-10,12-15,18-19,21H,11,16-17,20H2,1-2H3,(H,37,42)(H,38,41)(H,39,40)/b28-18+.

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

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 718.70 g/mol, XLogP of 7.56, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19054562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).