N-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide

C17H17N5O3S2 — CID 56538064

IUPACN-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
SMILESCc1cc(NC(=O)c2ccco2)sc1C(=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C17H17N5O3S2/c1-9-7-13(19-15(23)11-3-2-6-25-11)27-14(9)16(24)18-8-12-20-21-17(26)22(12)10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,18,24)(H,19,23)(H,21,26)
InChIKeyDMNGQAIJZXIJNT-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.42
Rot. Bonds6

About N-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide

N-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide (PubChem CID 56538064) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
PubChem CID56538064
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC NameN-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
SMILESCc1cc(NC(=O)c2ccco2)sc1C(=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C17H17N5O3S2/c1-9-7-13(19-15(23)11-3-2-6-25-11)27-14(9)16(24)18-8-12-20-21-17(26)22(12)10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,18,24)(H,19,23)(H,21,26)
InChIKeyDMNGQAIJZXIJNT-UHFFFAOYSA-N
XLogP3.42
TPSA104.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
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N-[5-[(2,4-dimethylphenyl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 46587658
N-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 47864283
N-[4-methyl-5-[2-(methylamino)ethylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 119501782
N-[5-[[4-(cyclopropylsulfamoyl)phenyl]methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 55846633
N-[4-methyl-5-[(4-propan-2-yloxyphenyl)methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
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CID 119446697
4-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119230122
1-[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354056
N-[5-[(4-hydroxycyclohexyl)carbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 110882782
N-[5-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide (CID 56538064) is N-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide is Cc1cc(NC(=O)c2ccco2)sc1C(=O)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of N-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide?
The InChIKey is DMNGQAIJZXIJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-9-7-13(19-15(23)11-3-2-6-25-11)27-14(9)16(24)18-8-12-20-21-17(26)22(12)10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,18,24)(H,19,23)(H,21,26).
What are the key properties of N-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide?
N-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 56538064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).