3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid

C15H19NO3S — CID 81362400

IUPAC3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc2c(s1)CCCC2)C1CC1
InChIInChI=1S/C15H19NO3S/c17-14(18)8-11(9-5-6-9)16-15(19)13-7-10-3-1-2-4-12(10)20-13/h7,9,11H,1-6,8H2,(H,16,19)(H,17,18)
InChIKeyVQSVOGPGZRYISJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.61
Rot. Bonds5

About 3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid

3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid (PubChem CID 81362400) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid
PubChem CID81362400
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc2c(s1)CCCC2)C1CC1
InChIInChI=1S/C15H19NO3S/c17-14(18)8-11(9-5-6-9)16-15(19)13-7-10-3-1-2-4-12(10)20-13/h7,9,11H,1-6,8H2,(H,16,19)(H,17,18)
InChIKeyVQSVOGPGZRYISJ-UHFFFAOYSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63821600
N-(1,3-dihydroxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65312309
N-(2-cyclopropyl-2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 63295079
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 77038794
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid
CID 61153748
4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid
CID 61243999
3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
CID 103153128
3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
CID 43467845
N-(4-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 81047317
N-(4-bromobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 83179713

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid (CID 81362400) is 3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid is O=C(O)CC(NC(=O)c1cc2c(s1)CCCC2)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid?
The InChIKey is VQSVOGPGZRYISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-14(18)8-11(9-5-6-9)16-15(19)13-7-10-3-1-2-4-12(10)20-13/h7,9,11H,1-6,8H2,(H,16,19)(H,17,18).
What are the key properties of 3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid?
3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 81362400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).