N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H22N4OS2 — CID 166191114

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCc1nnc(NC(=O)c2c(-n3cccc3)sc3c2CCCC3)s1
InChIInChI=1S/C19H22N4OS2/c1-2-3-10-15-21-22-19(26-15)20-17(24)16-13-8-4-5-9-14(13)25-18(16)23-11-6-7-12-23/h6-7,11-12H,2-5,8-10H2,1H3,(H,20,22,24)
InChIKeyQUJMETBCPHJYQO-UHFFFAOYSA-N
MW386.55 g/mol
LogP4.86
Rot. Bonds6

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 166191114) has the molecular formula C19H22N4OS2 and a molecular weight of 386.55 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID166191114
Molecular FormulaC19H22N4OS2
Molecular Weight386.55 g/mol
Exact Mass386.12
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCc1nnc(NC(=O)c2c(-n3cccc3)sc3c2CCCC3)s1
InChIInChI=1S/C19H22N4OS2/c1-2-3-10-15-21-22-19(26-15)20-17(24)16-13-8-4-5-9-14(13)25-18(16)23-11-6-7-12-23/h6-7,11-12H,2-5,8-10H2,1H3,(H,20,22,24)
InChIKeyQUJMETBCPHJYQO-UHFFFAOYSA-N
XLogP4.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 166191114) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCCc1nnc(NC(=O)c2c(-n3cccc3)sc3c2CCCC3)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QUJMETBCPHJYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS2/c1-2-3-10-15-21-22-19(26-15)20-17(24)16-13-8-4-5-9-14(13)25-18(16)23-11-6-7-12-23/h6-7,11-12H,2-5,8-10H2,1H3,(H,20,22,24).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 386.55 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 166191114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).