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

C14H18N2O4S — CID 862408

IUPAC4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(N)=O)C1
InChIInChI=1S/C14H18N2O4S/c1-7-2-3-8-9(6-7)21-14(12(8)13(15)20)16-10(17)4-5-11(18)19/h7H,2-6H2,1H3,(H2,15,20)(H,16,17)(H,18,19)/t7-/m1/s1
InChIKeyOVVWZZSKFSWVGW-SSDOTTSWSA-N
MW310.38 g/mol
LogP1.78
Rot. Bonds5

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

4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid (PubChem CID 862408) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
PubChem CID862408
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(N)=O)C1
InChIInChI=1S/C14H18N2O4S/c1-7-2-3-8-9(6-7)21-14(12(8)13(15)20)16-10(17)4-5-11(18)19/h7H,2-6H2,1H3,(H2,15,20)(H,16,17)(H,18,19)/t7-/m1/s1
InChIKeyOVVWZZSKFSWVGW-SSDOTTSWSA-N
XLogP1.78
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4279643
6-methyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4646355
(3S)-5-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27518336
(6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 93206197
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
(6S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545714
(6R)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545709
4-[[(6S)-3-[(4-chlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047356
2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 45004399
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid (CID 862408) is 4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid is C[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(N)=O)C1.
What is the InChIKey of 4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is OVVWZZSKFSWVGW-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-7-2-3-8-9(6-7)21-14(12(8)13(15)20)16-10(17)4-5-11(18)19/h7H,2-6H2,1H3,(H2,15,20)(H,16,17)(H,18,19)/t7-/m1/s1.
What are the key properties of 4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 862408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).