5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C22H27N5OS3 — CID 24667383

IUPAC5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC=CCn1c(-c2sc(NC(=O)c3cc4c(s3)CCC(C(C)(C)C)C4)nc2C)n[nH]c1=S
InChIInChI=1S/C22H27N5OS3/c1-6-9-27-18(25-26-21(27)29)17-12(2)23-20(31-17)24-19(28)16-11-13-10-14(22(3,4)5)7-8-15(13)30-16/h6,11,14H,1,7-10H2,2-5H3,(H,26,29)(H,23,24,28)
InChIKeyOUFZXGZAIPKABK-UHFFFAOYSA-N
MW473.69 g/mol
LogP6.02
Rot. Bonds5

About 5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 24667383) has the molecular formula C22H27N5OS3 and a molecular weight of 473.69 g/mol. Its IUPAC name is 5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID24667383
Molecular FormulaC22H27N5OS3
Molecular Weight473.69 g/mol
Exact Mass473.14
IUPAC Name5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC=CCn1c(-c2sc(NC(=O)c3cc4c(s3)CCC(C(C)(C)C)C4)nc2C)n[nH]c1=S
InChIInChI=1S/C22H27N5OS3/c1-6-9-27-18(25-26-21(27)29)17-12(2)23-20(31-17)24-19(28)16-11-13-10-14(22(3,4)5)7-8-15(13)30-16/h6,11,14H,1,7-10H2,2-5H3,(H,26,29)(H,23,24,28)
InChIKeyOUFZXGZAIPKABK-UHFFFAOYSA-N
XLogP6.02
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 24667383) is 5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C=CCn1c(-c2sc(NC(=O)c3cc4c(s3)CCC(C(C)(C)C)C4)nc2C)n[nH]c1=S.
What is the InChIKey of 5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is OUFZXGZAIPKABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS3/c1-6-9-27-18(25-26-21(27)29)17-12(2)23-20(31-17)24-19(28)16-11-13-10-14(22(3,4)5)7-8-15(13)30-16/h6,11,14H,1,7-10H2,2-5H3,(H,26,29)(H,23,24,28).
What are the key properties of 5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 473.69 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24667383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).