(5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C14H19N5OS — CID 126429508

IUPAC(5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC[C@@H]1CCc2sc(C(=O)NCc3nn[nH]n3)cc2C1
InChIInChI=1S/C14H19N5OS/c1-2-3-9-4-5-11-10(6-9)7-12(21-11)14(20)15-8-13-16-18-19-17-13/h7,9H,2-6,8H2,1H3,(H,15,20)(H,16,17,18,19)/t9-/m1/s1
InChIKeyCMNKCQSNEOTZKC-SECBINFHSA-N
MW305.41 g/mol
LogP2.10
Rot. Bonds5

About (5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 126429508) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is (5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID126429508
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name(5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC[C@@H]1CCc2sc(C(=O)NCc3nn[nH]n3)cc2C1
InChIInChI=1S/C14H19N5OS/c1-2-3-9-4-5-11-10(6-9)7-12(21-11)14(20)15-8-13-16-18-19-17-13/h7,9H,2-6,8H2,1H3,(H,15,20)(H,16,17,18,19)/t9-/m1/s1
InChIKeyCMNKCQSNEOTZKC-SECBINFHSA-N
XLogP2.10
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

5-propyl-N-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 56751982
(5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935490
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65112473
N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66168516
5-ethyl-N-(5-ethyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115593720
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
5-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104957341
4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81062838
5-ethyl-N-(4-hydroxy-2-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66107304
(5R)-N-[(4-fluorophenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2549195

Frequently Asked Questions

What is the IUPAC name of (5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 126429508) is (5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCC[C@@H]1CCc2sc(C(=O)NCc3nn[nH]n3)cc2C1.
What is the InChIKey of (5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is CMNKCQSNEOTZKC-SECBINFHSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-2-3-9-4-5-11-10(6-9)7-12(21-11)14(20)15-8-13-16-18-19-17-13/h7,9H,2-6,8H2,1H3,(H,15,20)(H,16,17,18,19)/t9-/m1/s1.
What are the key properties of (5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 305.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-propyl-N-(2H-tetrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126429508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).