N-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H31N7O2S2 — CID 166003730

IUPACN-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCSc1cccc(Nc2nncn2C2CCc3sc(NC(=O)C4CC45CC5)c(C(=O)NCC4CC4)c3C2)n1
InChIInChI=1S/C27H31N7O2S2/c1-37-21-4-2-3-20(30-21)31-26-33-29-14-34(26)16-7-8-19-17(11-16)22(24(36)28-13-15-5-6-15)25(38-19)32-23(35)18-12-27(18)9-10-27/h2-4,14-16,18H,5-13H2,1H3,(H,28,36)(H,32,35)(H,30,31,33)
InChIKeyVYKKCZMBDQIMNB-UHFFFAOYSA-N
MW549.73 g/mol
LogP4.81
Rot. Bonds9

About N-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 166003730) has the molecular formula C27H31N7O2S2 and a molecular weight of 549.73 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID166003730
Molecular FormulaC27H31N7O2S2
Molecular Weight549.73 g/mol
Exact Mass549.20
IUPAC NameN-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCSc1cccc(Nc2nncn2C2CCc3sc(NC(=O)C4CC45CC5)c(C(=O)NCC4CC4)c3C2)n1
InChIInChI=1S/C27H31N7O2S2/c1-37-21-4-2-3-20(30-21)31-26-33-29-14-34(26)16-7-8-19-17(11-16)22(24(36)28-13-15-5-6-15)25(38-19)32-23(35)18-12-27(18)9-10-27/h2-4,14-16,18H,5-13H2,1H3,(H,28,36)(H,32,35)(H,30,31,33)
InChIKeyVYKKCZMBDQIMNB-UHFFFAOYSA-N
XLogP4.81
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.73
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 166003730) is N-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CSc1cccc(Nc2nncn2C2CCc3sc(NC(=O)C4CC45CC5)c(C(=O)NCC4CC4)c3C2)n1.
What is the InChIKey of N-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VYKKCZMBDQIMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S2/c1-37-21-4-2-3-20(30-21)31-26-33-29-14-34(26)16-7-8-19-17(11-16)22(24(36)28-13-15-5-6-15)25(38-19)32-23(35)18-12-27(18)9-10-27/h2-4,14-16,18H,5-13H2,1H3,(H,28,36)(H,32,35)(H,30,31,33).
What are the key properties of N-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 549.73 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-[3-[(6-methylsulfanyl-2-pyridinyl)amino]-1,2,4-triazol-4-yl]-2-(spiro[2.2]pentane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 166003730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).