4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid

C17H15NO4S — CID 170462106

IUPAC4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
SMILESO=C(NCCC#Cc1cscc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H15NO4S/c19-16(20)15-12-23-11-14(15)8-4-5-9-18-17(21)22-10-13-6-2-1-3-7-13/h1-3,6-7,11-12H,5,9-10H2,(H,18,21)(H,19,20)
InChIKeyRSEGWWDVDFLROZ-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.11
Rot. Bonds5

About 4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid

4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid (PubChem CID 170462106) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
PubChem CID170462106
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
SMILESO=C(NCCC#Cc1cscc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H15NO4S/c19-16(20)15-12-23-11-14(15)8-4-5-9-18-17(21)22-10-13-6-2-1-3-7-13/h1-3,6-7,11-12H,5,9-10H2,(H,18,21)(H,19,20)
InChIKeyRSEGWWDVDFLROZ-UHFFFAOYSA-N
XLogP3.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
CID 170462528
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate
CID 170462128
4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462977
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576
6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170462941
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598

Frequently Asked Questions

What is the IUPAC name of 4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid (CID 170462106) is 4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid is O=C(NCCC#Cc1cscc1C(=O)O)OCc1ccccc1.
What is the InChIKey of 4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid?
The InChIKey is RSEGWWDVDFLROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c19-16(20)15-12-23-11-14(15)8-4-5-9-18-17(21)22-10-13-6-2-1-3-7-13/h1-3,6-7,11-12H,5,9-10H2,(H,18,21)(H,19,20).
What are the key properties of 4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid?
4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 170462106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).