2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide

C13H8N4O2S2 — CID 11438476

IUPAC2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide
SMILESN#Cc1cc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cs1
InChIInChI=1S/C13H8N4O2S2/c14-5-9-3-7(6-20-9)1-2-8-4-10(11(15)18)12(21-8)17-13(16)19/h3-4,6H,(H2,15,18)(H3,16,17,19)
InChIKeyBDSCTDVIHFAHKT-UHFFFAOYSA-N
MW316.37 g/mol
LogP1.67
Rot. Bonds2

About 2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide

2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide (PubChem CID 11438476) has the molecular formula C13H8N4O2S2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide
PubChem CID11438476
Molecular FormulaC13H8N4O2S2
Molecular Weight316.37 g/mol
Exact Mass316.01
IUPAC Name2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide
SMILESN#Cc1cc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cs1
InChIInChI=1S/C13H8N4O2S2/c14-5-9-3-7(6-20-9)1-2-8-4-10(11(15)18)12(21-8)17-13(16)19/h3-4,6H,(H2,15,18)(H3,16,17,19)
InChIKeyBDSCTDVIHFAHKT-UHFFFAOYSA-N
XLogP1.67
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide (CID 11438476) is 2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide is N#Cc1cc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cs1.
What is the InChIKey of 2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide?
The InChIKey is BDSCTDVIHFAHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2S2/c14-5-9-3-7(6-20-9)1-2-8-4-10(11(15)18)12(21-8)17-13(16)19/h3-4,6H,(H2,15,18)(H3,16,17,19).
What are the key properties of 2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide?
2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide has a molecular weight of 316.37 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-[2-(5-cyanothiophen-3-yl)ethynyl]thiophene-3-carboxamide is sourced from PubChem (CID 11438476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).