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

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

methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19054861) has the molecular formula C42H44N4O5S2 and a molecular weight of 748.97 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)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-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID	19054861
Molecular Formula	C42H44N4O5S2
Molecular Weight	748.97 g/mol
Exact Mass	748.28
IUPAC Name	methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)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/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCC(C(C)(C)C)C2
InChI	InChI=1S/C42H44N4O5S2/c1-6-34(39(49)46-40-36(41(50)51-5)31-20-19-27(42(2,3)4)22-35(31)53-40)52-29-16-12-15-28(23-29)44-38(48)33(45-37(47)25-13-8-7-9-14-25)21-26-24-43-32-18-11-10-17-30(26)32/h7-18,21,23-24,27,34,43H,6,19-20,22H2,1-5H3,(H,44,48)(H,45,47)(H,46,49)/b33-21-
InChIKey	FBDXMZVQBMGWNY-HWIUFGAZSA-N
XLogP	9.09
TPSA	129.39 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.97
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	4
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-[[(Z)-2-benzamido-3-(1H-indol-3-yl)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-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19054861) is methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)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-[[(Z)-2-benzamido-3-(1H-indol-3-yl)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-[[(Z)-2-benzamido-3-(1H-indol-3-yl)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/c2c[nH]c3ccccc23)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-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is FBDXMZVQBMGWNY-HWIUFGAZSA-N. The full InChI is InChI=1S/C42H44N4O5S2/c1-6-34(39(49)46-40-36(41(50)51-5)31-20-19-27(42(2,3)4)22-35(31)53-40)52-29-16-12-15-28(23-29)44-38(48)33(45-37(47)25-13-8-7-9-14-25)21-26-24-43-32-18-11-10-17-30(26)32/h7-18,21,23-24,27,34,43H,6,19-20,22H2,1-5H3,(H,44,48)(H,45,47)(H,46,49)/b33-21-.

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

methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 748.97 g/mol, XLogP of 9.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19054861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).