(E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid

C14H17NO3S2 — CID 80612372

IUPAC(E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1C(=O)NCC1CCCCS1
InChIInChI=1S/C14H17NO3S2/c16-12(17)5-4-10-6-8-20-13(10)14(18)15-9-11-3-1-2-7-19-11/h4-6,8,11H,1-3,7,9H2,(H,15,18)(H,16,17)/b5-4+
InChIKeyPZCZVRGCKSAEMK-SNAWJCMRSA-N
MW311.43 g/mol
LogP2.86
Rot. Bonds5

About (E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 80612372) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID80612372
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name(E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1C(=O)NCC1CCCCS1
InChIInChI=1S/C14H17NO3S2/c16-12(17)5-4-10-6-8-20-13(10)14(18)15-9-11-3-1-2-7-19-11/h4-6,8,11H,1-3,7,9H2,(H,15,18)(H,16,17)/b5-4+
InChIKeyPZCZVRGCKSAEMK-SNAWJCMRSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.86
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

3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007017
(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 80609823
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
(E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 80586037
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
3-methoxy-N-[[(2R)-thiolan-2-yl]methyl]thiophene-2-carboxamide
CID 97064441
3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017621
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007155
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
(E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid
CID 80601028
(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 104765280

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (CID 80612372) is (E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccsc1C(=O)NCC1CCCCS1.
What is the InChIKey of (E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is PZCZVRGCKSAEMK-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H17NO3S2/c16-12(17)5-4-10-6-8-20-13(10)14(18)15-9-11-3-1-2-7-19-11/h4-6,8,11H,1-3,7,9H2,(H,15,18)(H,16,17)/b5-4+.
What are the key properties of (E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 311.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 80612372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).