N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide

C17H19N5O3S2 — CID 53377751

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCS(=O)(=O)CC3)nn2)CC1
InChIInChI=1S/C17H19N5O3S2/c18-11-17(4-5-17)22-9-14(20-21-22)15(12-2-7-27(24,25)8-3-12)19-16(23)13-1-6-26-10-13/h1,6,9-10,12,15H,2-5,7-8H2,(H,19,23)/t15-/m0/s1
InChIKeyGJFKTPPNJZRSOC-HNNXBMFYSA-N
MW405.51 g/mol
LogP1.65
Rot. Bonds5

About N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide (PubChem CID 53377751) has the molecular formula C17H19N5O3S2 and a molecular weight of 405.51 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide
PubChem CID53377751
Molecular FormulaC17H19N5O3S2
Molecular Weight405.51 g/mol
Exact Mass405.09
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCS(=O)(=O)CC3)nn2)CC1
InChIInChI=1S/C17H19N5O3S2/c18-11-17(4-5-17)22-9-14(20-21-22)15(12-2-7-27(24,25)8-3-12)19-16(23)13-1-6-26-10-13/h1,6,9-10,12,15H,2-5,7-8H2,(H,19,23)/t15-/m0/s1
InChIKeyGJFKTPPNJZRSOC-HNNXBMFYSA-N
XLogP1.65
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide (CID 53377751) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide is N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCS(=O)(=O)CC3)nn2)CC1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide?
The InChIKey is GJFKTPPNJZRSOC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N5O3S2/c18-11-17(4-5-17)22-9-14(20-21-22)15(12-2-7-27(24,25)8-3-12)19-16(23)13-1-6-26-10-13/h1,6,9-10,12,15H,2-5,7-8H2,(H,19,23)/t15-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide has a molecular weight of 405.51 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(1,1-dioxothian-4-yl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 53377751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).