N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H25N5O2S2 — CID 167673530

IUPACN-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCSc1nnnn1C1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C20H25N5O2S2/c1-28-20-22-23-24-25(20)13-6-7-16-14(8-13)18(19(27)21-10-11-2-3-11)17(29-16)9-15(26)12-4-5-12/h11-13H,2-10H2,1H3,(H,21,27)
InChIKeyUMCUTLUONXMJFR-UHFFFAOYSA-N
MW431.59 g/mol
LogP2.85
Rot. Bonds8

About N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167673530) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID167673530
Molecular FormulaC20H25N5O2S2
Molecular Weight431.59 g/mol
Exact Mass431.14
IUPAC NameN-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCSc1nnnn1C1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C20H25N5O2S2/c1-28-20-22-23-24-25(20)13-6-7-16-14(8-13)18(19(27)21-10-11-2-3-11)17(29-16)9-15(26)12-4-5-12/h11-13H,2-10H2,1H3,(H,21,27)
InChIKeyUMCUTLUONXMJFR-UHFFFAOYSA-N
XLogP2.85
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167673530) is N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CSc1nnnn1C1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.
What is the InChIKey of N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UMCUTLUONXMJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S2/c1-28-20-22-23-24-25(20)13-6-7-16-14(8-13)18(19(27)21-10-11-2-3-11)17(29-16)9-15(26)12-4-5-12/h11-13H,2-10H2,1H3,(H,21,27).
What are the key properties of N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 431.59 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167673530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).