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

C16H20N2O4S — CID 2164332

IUPAC(Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCC[C@@H]1CCc2c(sc(NC(=O)/C=C\C(=O)O)c2C(N)=O)C1
InChIInChI=1S/C16H20N2O4S/c1-2-3-9-4-5-10-11(8-9)23-16(14(10)15(17)22)18-12(19)6-7-13(20)21/h6-7,9H,2-5,8H2,1H3,(H2,17,22)(H,18,19)(H,20,21)/b7-6-/t9-/m1/s1
InChIKeyAOCWIDBWMPMSEB-ATJFRQLMSA-N
MW336.41 g/mol
LogP2.33
Rot. Bonds6

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

(Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 2164332) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID2164332
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCC[C@@H]1CCc2c(sc(NC(=O)/C=C\C(=O)O)c2C(N)=O)C1
InChIInChI=1S/C16H20N2O4S/c1-2-3-9-4-5-10-11(8-9)23-16(14(10)15(17)22)18-12(19)6-7-13(20)21/h6-7,9H,2-5,8H2,1H3,(H2,17,22)(H,18,19)(H,20,21)/b7-6-/t9-/m1/s1
InChIKeyAOCWIDBWMPMSEB-ATJFRQLMSA-N
XLogP2.33
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.33
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

(E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 896195
2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5161605
ethyl N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 3711663
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6386278
(2R,3R)-3-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 124723384
2-(4-chlorobutanoylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4185580
(6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1008017
2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27519255
(1R,6S)-6-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7106417
(3S)-5-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27519989
2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4069766
2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6002479

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid (CID 2164332) is (Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid is CCC[C@@H]1CCc2c(sc(NC(=O)/C=C\C(=O)O)c2C(N)=O)C1.
What is the InChIKey of (Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is AOCWIDBWMPMSEB-ATJFRQLMSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-2-3-9-4-5-10-11(8-9)23-16(14(10)15(17)22)18-12(19)6-7-13(20)21/h6-7,9H,2-5,8H2,1H3,(H2,17,22)(H,18,19)(H,20,21)/b7-6-/t9-/m1/s1.
What are the key properties of (Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 336.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2164332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).