1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide

C20H18ClN5O2S — CID 16651918

IUPAC1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide
SMILESCOCc1c(C(=O)Nc2sc3c(c2C#N)CCCC3)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN5O2S/c1-28-11-16-18(24-25-26(16)13-8-6-12(21)7-9-13)19(27)23-20-15(10-22)14-4-2-3-5-17(14)29-20/h6-9H,2-5,11H2,1H3,(H,23,27)
InChIKeyGTUHLZYWUUIFSO-UHFFFAOYSA-N
MW427.92 g/mol
LogP4.13
Rot. Bonds5

About 1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide

1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide (PubChem CID 16651918) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide
PubChem CID16651918
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC Name1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide
SMILESCOCc1c(C(=O)Nc2sc3c(c2C#N)CCCC3)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN5O2S/c1-28-11-16-18(24-25-26(16)13-8-6-12(21)7-9-13)19(27)23-20-15(10-22)14-4-2-3-5-17(14)29-20/h6-9H,2-5,11H2,1H3,(H,23,27)
InChIKeyGTUHLZYWUUIFSO-UHFFFAOYSA-N
XLogP4.13
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40813010
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 22198448
N-(5-acetyl-2-methoxyphenyl)-1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carboxamide
CID 16651940
1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200799
4-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)pyridine-2-carboxamide
CID 60656530
1-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxopyridazine-3-carboxamide
CID 7709176
2-(4-chlorophenoxy)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpropanamide
CID 17102705
3,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 674018
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 16598707
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 3952964

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide (CID 16651918) is 1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide is COCc1c(C(=O)Nc2sc3c(c2C#N)CCCC3)nnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide?
The InChIKey is GTUHLZYWUUIFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-28-11-16-18(24-25-26(16)13-8-6-12(21)7-9-13)19(27)23-20-15(10-22)14-4-2-3-5-17(14)29-20/h6-9H,2-5,11H2,1H3,(H,23,27).
What are the key properties of 1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide?
1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide has a molecular weight of 427.92 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide is sourced from PubChem (CID 16651918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).