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

C16H22N2O5S — CID 27519255

IUPAC2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
SMILESCCC[C@@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(N)=O)C1
InChIInChI=1S/C16H22N2O5S/c1-2-3-9-4-5-10-11(6-9)24-16(14(10)15(17)22)18-12(19)7-23-8-13(20)21/h9H,2-8H2,1H3,(H2,17,22)(H,18,19)(H,20,21)/t9-/m1/s1
InChIKeyPFFGEYOBYZGJQE-SECBINFHSA-N
MW354.43 g/mol
LogP1.79
Rot. Bonds8

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

2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 27519255) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
PubChem CID27519255
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
SMILESCCC[C@@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(N)=O)C1
InChIInChI=1S/C16H22N2O5S/c1-2-3-9-4-5-10-11(6-9)24-16(14(10)15(17)22)18-12(19)7-23-8-13(20)21/h9H,2-8H2,1H3,(H2,17,22)(H,18,19)(H,20,21)/t9-/m1/s1
InChIKeyPFFGEYOBYZGJQE-SECBINFHSA-N
XLogP1.79
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27518420
(3S)-5-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27519989
ethyl N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 3711663
2-(4-chlorobutanoylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4185580
2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
CID 17378848
(Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 2164332
(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
(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
(3R)-5-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27519136
2-[(4-methoxybenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3611910
(6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1222797
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095007

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid (CID 27519255) is 2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid is CCC[C@@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(N)=O)C1.
What is the InChIKey of 2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is PFFGEYOBYZGJQE-SECBINFHSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-2-3-9-4-5-10-11(6-9)24-16(14(10)15(17)22)18-12(19)7-23-8-13(20)21/h9H,2-8H2,1H3,(H2,17,22)(H,18,19)(H,20,21)/t9-/m1/s1.
What are the key properties of 2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 354.43 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 27519255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).