N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

C14H12N4O3S3 — CID 7191284

IUPACN-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cccs2)s1)NCc1ccco1
InChIInChI=1S/C14H12N4O3S3/c19-11(15-7-9-3-1-5-21-9)8-23-14-18-17-13(24-14)16-12(20)10-4-2-6-22-10/h1-6H,7-8H2,(H,15,19)(H,16,17,20)
InChIKeyQCSKBELANBZZEC-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.85
Rot. Bonds7

About N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 7191284) has the molecular formula C14H12N4O3S3 and a molecular weight of 380.48 g/mol. Its IUPAC name is N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
PubChem CID7191284
Molecular FormulaC14H12N4O3S3
Molecular Weight380.48 g/mol
Exact Mass380.01
IUPAC NameN-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cccs2)s1)NCc1ccco1
InChIInChI=1S/C14H12N4O3S3/c19-11(15-7-9-3-1-5-21-9)8-23-14-18-17-13(24-14)16-12(20)10-4-2-6-22-10/h1-6H,7-8H2,(H,15,19)(H,16,17,20)
InChIKeyQCSKBELANBZZEC-UHFFFAOYSA-N
XLogP2.85
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 7191284) is N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is O=C(CSc1nnc(NC(=O)c2cccs2)s1)NCc1ccco1.
What is the InChIKey of N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is QCSKBELANBZZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S3/c19-11(15-7-9-3-1-5-21-9)8-23-14-18-17-13(24-14)16-12(20)10-4-2-6-22-10/h1-6H,7-8H2,(H,15,19)(H,16,17,20).
What are the key properties of N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 380.48 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 7191284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).