[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate

C20H22N2O4S — CID 40613498

IUPAC[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1
InChIInChI=1S/C20H22N2O4S/c1-11-3-6-13(7-4-11)20(25)26-10-16(23)22-19-17(18(21)24)14-8-5-12(2)9-15(14)27-19/h3-4,6-7,12H,5,8-10H2,1-2H3,(H2,21,24)(H,22,23)/t12-/m1/s1
InChIKeyFSKHWZWZSQDGDS-GFCCVEGCSA-N
MW386.47 g/mol
LogP3.08
Rot. Bonds5

About [2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate

[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate (PubChem CID 40613498) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is [2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
PubChem CID40613498
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1
InChIInChI=1S/C20H22N2O4S/c1-11-3-6-13(7-4-11)20(25)26-10-16(23)22-19-17(18(21)24)14-8-5-12(2)9-15(14)27-19/h3-4,6-7,12H,5,8-10H2,1-2H3,(H2,21,24)(H,22,23)/t12-/m1/s1
InChIKeyFSKHWZWZSQDGDS-GFCCVEGCSA-N
XLogP3.08
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate with MolForge

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Related Compounds

[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776997
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8967433
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950003
2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17447180
6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4843659
methyl (6R)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8018442
ethyl (6R)-2-[[2-(3,4-dimethoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191293
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704812
[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2435282
[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 4884881
(6R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2444685
(6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40799317

Frequently Asked Questions

What is the IUPAC name of [2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate (CID 40613498) is [2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1.
What is the InChIKey of [2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is FSKHWZWZSQDGDS-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-11-3-6-13(7-4-11)20(25)26-10-16(23)22-19-17(18(21)24)14-8-5-12(2)9-15(14)27-19/h3-4,6-7,12H,5,8-10H2,1-2H3,(H2,21,24)(H,22,23)/t12-/m1/s1.
What are the key properties of [2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate?
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate has a molecular weight of 386.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 40613498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).