2-(carbamoylamino)-5-[2-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide

C16H17N3O3S2 — CID 25137991

IUPAC2-(carbamoylamino)-5-[2-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide
SMILESCC(C)C(O)c1cc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cs1
InChIInChI=1S/C16H17N3O3S2/c1-8(2)13(20)12-5-9(7-23-12)3-4-10-6-11(14(17)21)15(24-10)19-16(18)22/h5-8,13,20H,1-2H3,(H2,17,21)(H3,18,19,22)
InChIKeyNRMDPQABFQCJPG-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.49
Rot. Bonds4

About 2-(carbamoylamino)-5-[2-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide

2-(carbamoylamino)-5-[2-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide (PubChem CID 25137991) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[2-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[2-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide
PubChem CID25137991
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name2-(carbamoylamino)-5-[2-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide
SMILESCC(C)C(O)c1cc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cs1
InChIInChI=1S/C16H17N3O3S2/c1-8(2)13(20)12-5-9(7-23-12)3-4-10-6-11(14(17)21)15(24-10)19-16(18)22/h5-8,13,20H,1-2H3,(H2,17,21)(H3,18,19,22)
InChIKeyNRMDPQABFQCJPG-UHFFFAOYSA-N
XLogP2.49
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.49
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-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-[2-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide (CID 25137991) is 2-(carbamoylamino)-5-[2-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-[2-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-[2-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide is CC(C)C(O)c1cc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cs1.
What is the InChIKey of 2-(carbamoylamino)-5-[2-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide?
The InChIKey is NRMDPQABFQCJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-8(2)13(20)12-5-9(7-23-12)3-4-10-6-11(14(17)21)15(24-10)19-16(18)22/h5-8,13,20H,1-2H3,(H2,17,21)(H3,18,19,22).
What are the key properties of 2-(carbamoylamino)-5-[2-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide?
2-(carbamoylamino)-5-[2-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 2.49, 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-[5-(1-hydroxy-2-methylpropyl)thiophen-3-yl]ethynyl]thiophene-3-carboxamide is sourced from PubChem (CID 25137991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).