[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate

C20H19N5O4S — CID 30702944

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2ccc(-n3cncn3)cc2)sc2c1CCCC2
InChIInChI=1S/C20H19N5O4S/c21-18(27)17-14-3-1-2-4-15(14)30-19(17)24-16(26)9-29-20(28)12-5-7-13(8-6-12)25-11-22-10-23-25/h5-8,10-11H,1-4,9H2,(H2,21,27)(H,24,26)
InChIKeyCEGXUCASLYXNRI-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.10
Rot. Bonds6

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 30702944) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID30702944
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2ccc(-n3cncn3)cc2)sc2c1CCCC2
InChIInChI=1S/C20H19N5O4S/c21-18(27)17-14-3-1-2-4-15(14)30-19(17)24-16(26)9-29-20(28)12-5-7-13(8-6-12)25-11-22-10-23-25/h5-8,10-11H,1-4,9H2,(H2,21,27)(H,24,26)
InChIKeyCEGXUCASLYXNRI-UHFFFAOYSA-N
XLogP2.10
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524858
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627188
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 5109707
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2443460
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386658
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789956
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775686
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1H-indazole-6-carboxylate
CID 33057350
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4851490
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9483561
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2100426
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2367057

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate (CID 30702944) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate is NC(=O)c1c(NC(=O)COC(=O)c2ccc(-n3cncn3)cc2)sc2c1CCCC2.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is CEGXUCASLYXNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c21-18(27)17-14-3-1-2-4-15(14)30-19(17)24-16(26)9-29-20(28)12-5-7-13(8-6-12)25-11-22-10-23-25/h5-8,10-11H,1-4,9H2,(H2,21,27)(H,24,26).
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 425.47 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 30702944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).