2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide

C15H14N4O4S2 — CID 25138007

IUPAC2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide
SMILESCS(=O)(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1
InChIInChI=1S/C15H14N4O4S2/c1-25(22,23)19-10-4-2-3-9(7-10)5-6-11-8-12(13(16)20)14(24-11)18-15(17)21/h2-4,7-8,19H,1H3,(H2,16,20)(H3,17,18,21)
InChIKeyBDFCNCAEFMSWIC-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.11
Rot. Bonds4

About 2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide

2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide (PubChem CID 25138007) has the molecular formula C15H14N4O4S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide
PubChem CID25138007
Molecular FormulaC15H14N4O4S2
Molecular Weight378.44 g/mol
Exact Mass378.05
IUPAC Name2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide
SMILESCS(=O)(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1
InChIInChI=1S/C15H14N4O4S2/c1-25(22,23)19-10-4-2-3-9(7-10)5-6-11-8-12(13(16)20)14(24-11)18-15(17)21/h2-4,7-8,19H,1H3,(H2,16,20)(H3,17,18,21)
InChIKeyBDFCNCAEFMSWIC-UHFFFAOYSA-N
XLogP1.11
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.11
H-Bond Donors ≤ 54
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-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide (CID 25138007) is 2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide is CS(=O)(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1.
What is the InChIKey of 2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide?
The InChIKey is BDFCNCAEFMSWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S2/c1-25(22,23)19-10-4-2-3-9(7-10)5-6-11-8-12(13(16)20)14(24-11)18-15(17)21/h2-4,7-8,19H,1H3,(H2,16,20)(H3,17,18,21).
What are the key properties of 2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide?
2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-[2-[3-(methanesulfonamido)phenyl]ethynyl]thiophene-3-carboxamide is sourced from PubChem (CID 25138007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).