N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide

C17H16N2O2S — CID 51337792

IUPACN-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide
SMILESC#Cc1cccc(NC(=O)CCCNC(=O)c2cccs2)c1
InChIInChI=1S/C17H16N2O2S/c1-2-13-6-3-7-14(12-13)19-16(20)9-4-10-18-17(21)15-8-5-11-22-15/h1,3,5-8,11-12H,4,9-10H2,(H,18,21)(H,19,20)
InChIKeyMZFMUEJSBDUPEY-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.88
Rot. Bonds6

About N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide

N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 51337792) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide
PubChem CID51337792
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide
SMILESC#Cc1cccc(NC(=O)CCCNC(=O)c2cccs2)c1
InChIInChI=1S/C17H16N2O2S/c1-2-13-6-3-7-14(12-13)19-16(20)9-4-10-18-17(21)15-8-5-11-22-15/h1,3,5-8,11-12H,4,9-10H2,(H,18,21)(H,19,20)
InChIKeyMZFMUEJSBDUPEY-UHFFFAOYSA-N
XLogP2.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[3-(3-cyanoanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497876
N-[4-[3-(cyclopropylcarbamoyl)anilino]-4-oxobutyl]thiophene-2-carboxamide
CID 26110881
N-[3-(3-fluoroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499765
N-[3-(3-acetylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497033
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234
N-[4-oxo-4-[3-(2-oxoimidazolidin-1-yl)anilino]butyl]thiophene-2-carboxamide
CID 55719816
N-[4-oxo-4-[3-(2-oxo-1,3-oxazolidin-3-yl)anilino]butyl]thiophene-2-carboxamide
CID 55610306
N-[3-[3-(ethylcarbamoyl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 46421922
6-amino-N-(3-ethynylphenyl)hexanamide
CID 24703584
N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 35626706
N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide
CID 42280483
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide (CID 51337792) is N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide is C#Cc1cccc(NC(=O)CCCNC(=O)c2cccs2)c1.
What is the InChIKey of N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is MZFMUEJSBDUPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-2-13-6-3-7-14(12-13)19-16(20)9-4-10-18-17(21)15-8-5-11-22-15/h1,3,5-8,11-12H,4,9-10H2,(H,18,21)(H,19,20).
What are the key properties of N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide?
N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 51337792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).