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

C14H16N2O4S — CID 896195

IUPAC(E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESC[C@@H]1CCc2c(sc(NC(=O)/C=C/C(=O)O)c2C(N)=O)C1
InChIInChI=1S/C14H16N2O4S/c1-7-2-3-8-9(6-7)21-14(12(8)13(15)20)16-10(17)4-5-11(18)19/h4-5,7H,2-3,6H2,1H3,(H2,15,20)(H,16,17)(H,18,19)/b5-4+/t7-/m1/s1
InChIKeyKXNCBDSJOMTCSV-SMMXGFFBSA-N
MW308.36 g/mol
LogP1.55
Rot. Bonds4

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

(E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 896195) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID896195
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESC[C@@H]1CCc2c(sc(NC(=O)/C=C/C(=O)O)c2C(N)=O)C1
InChIInChI=1S/C14H16N2O4S/c1-7-2-3-8-9(6-7)21-14(12(8)13(15)20)16-10(17)4-5-11(18)19/h4-5,7H,2-3,6H2,1H3,(H2,15,20)(H,16,17)(H,18,19)/b5-4+/t7-/m1/s1
InChIKeyKXNCBDSJOMTCSV-SMMXGFFBSA-N
XLogP1.55
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 2164332
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
(1S,6R)-6-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27521552
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408
2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6140292
(6R)-6-methyl-2-(methylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7830829
(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate
CID 4051680
(6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 93206197
6-methyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4646355
2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4279643

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid (CID 896195) is (E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid is C[C@@H]1CCc2c(sc(NC(=O)/C=C/C(=O)O)c2C(N)=O)C1.
What is the InChIKey of (E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is KXNCBDSJOMTCSV-SMMXGFFBSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-7-2-3-8-9(6-7)21-14(12(8)13(15)20)16-10(17)4-5-11(18)19/h4-5,7H,2-3,6H2,1H3,(H2,15,20)(H,16,17)(H,18,19)/b5-4+/t7-/m1/s1.
What are the key properties of (E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 896195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).