2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid

C16H17NO4S — CID 828431

IUPAC2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid
SMILESCC(C)Cc1csc(NC(=O)C=Cc2ccco2)c1C(=O)O
InChIInChI=1S/C16H17NO4S/c1-10(2)8-11-9-22-15(14(11)16(19)20)17-13(18)6-5-12-4-3-7-21-12/h3-7,9-10H,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMNGXZCCWMLFRQT-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.89
Rot. Bonds6

About 2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid

2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid (PubChem CID 828431) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid
PubChem CID828431
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid
SMILESCC(C)Cc1csc(NC(=O)C=Cc2ccco2)c1C(=O)O
InChIInChI=1S/C16H17NO4S/c1-10(2)8-11-9-22-15(14(11)16(19)20)17-13(18)6-5-12-4-3-7-21-12/h3-7,9-10H,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMNGXZCCWMLFRQT-UHFFFAOYSA-N
XLogP3.89
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 742170
5-Ethyl-2-{[3-(4-methoxyphenyl)acryloyl]amino}-3-thiophenecarboxylic acid
CID 776614
Methyl 5-ethyl-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 1246443
Isopropyl 2-{[3-(2-furyl)acryloyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 897188
2-(3-(Furan-2-yl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 667885
2-[(Furan-2-carbonyl)-amino]-4-phenyl-thiophene-3-carboxylic acid
CID 647256
(E)-ethyl 2-(3-(furan-2-yl)acrylamido)-4,5-dimethylthiophene-3-carboxylate
CID 722201
Methyl 2-(2-furoylamino)-4,5-dimethyl-3-thiophenecarboxylate
CID 726998
methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 727619
2-{[3-(4-Methoxyphenyl)acryloyl]amino}-4,5-dimethyl-3-thiophenecarboxylic acid
CID 760017
2-{[3-(2-furyl)acryloyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 776612
Ethyl 4,5-dimethyl-2-{[3-(5-methyl-2-furyl)acryloyl]amino}-3-thiophenecarboxylate
CID 874835

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid (CID 828431) is 2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid is CC(C)Cc1csc(NC(=O)C=Cc2ccco2)c1C(=O)O.
What is the InChIKey of 2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid?
The InChIKey is MNGXZCCWMLFRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10(2)8-11-9-22-15(14(11)16(19)20)17-13(18)6-5-12-4-3-7-21-12/h3-7,9-10H,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid?
2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)prop-2-enoylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 828431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).