methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C38H48N2O6S2 — CID 40732923

IUPACmethyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(C(=O)Nc4sc5c(c4C(=O)OC)CC[C@H](C(C)(C)CC)C5)cc3)c2C(=O)OC)C1
InChIInChI=1S/C38H48N2O6S2/c1-9-37(3,4)23-15-17-25-27(19-23)47-33(29(25)35(43)45-7)39-31(41)21-11-13-22(14-12-21)32(42)40-34-30(36(44)46-8)26-18-16-24(20-28(26)48-34)38(5,6)10-2/h11-14,23-24H,9-10,15-20H2,1-8H3,(H,39,41)(H,40,42)/t23-,24-/m0/s1
InChIKeyMZJFPKZILOHYIE-ZEQRLZLVSA-N
MW692.94 g/mol
LogP8.97
Rot. Bonds10

About methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 40732923) has the molecular formula C38H48N2O6S2 and a molecular weight of 692.94 g/mol. Its IUPAC name is methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID40732923
Molecular FormulaC38H48N2O6S2
Molecular Weight692.94 g/mol
Exact Mass692.30
IUPAC Namemethyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(C(=O)Nc4sc5c(c4C(=O)OC)CC[C@H](C(C)(C)CC)C5)cc3)c2C(=O)OC)C1
InChIInChI=1S/C38H48N2O6S2/c1-9-37(3,4)23-15-17-25-27(19-23)47-33(29(25)35(43)45-7)39-31(41)21-11-13-22(14-12-21)32(42)40-34-30(36(44)46-8)26-18-16-24(20-28(26)48-34)38(5,6)10-2/h11-14,23-24H,9-10,15-20H2,1-8H3,(H,39,41)(H,40,42)/t23-,24-/m0/s1
InChIKeyMZJFPKZILOHYIE-ZEQRLZLVSA-N
XLogP8.97
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.94
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4074556
methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5184313
methyl 2-[[6-[[3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5070836
2-[(4-tert-butylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3311558
(6S)-2-benzamido-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221271
(6R)-2-[(3,4-dimethoxybenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27526841
methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40733088
methyl 2-(hexanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4625504
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4070335
cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27527394
methyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3637662
methyl 6-tert-butyl-2-[[4-(2-hydroxyethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 139391395

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 40732923) is methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(C(=O)Nc4sc5c(c4C(=O)OC)CC[C@H](C(C)(C)CC)C5)cc3)c2C(=O)OC)C1.
What is the InChIKey of methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MZJFPKZILOHYIE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C38H48N2O6S2/c1-9-37(3,4)23-15-17-25-27(19-23)47-33(29(25)35(43)45-7)39-31(41)21-11-13-22(14-12-21)32(42)40-34-30(36(44)46-8)26-18-16-24(20-28(26)48-34)38(5,6)10-2/h11-14,23-24H,9-10,15-20H2,1-8H3,(H,39,41)(H,40,42)/t23-,24-/m0/s1.
What are the key properties of methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 692.94 g/mol, XLogP of 8.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 40732923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).