N-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide

C16H15N3O2S — CID 141370207

IUPACN-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccccc1Sc1c[nH]c(C(=O)NC2(C#N)CC2)c1
InChIInChI=1S/C16H15N3O2S/c1-21-13-4-2-3-5-14(13)22-11-8-12(18-9-11)15(20)19-16(10-17)6-7-16/h2-5,8-9,18H,6-7H2,1H3,(H,19,20)
InChIKeyJHRWXTLMDYNECV-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.96
Rot. Bonds5

About N-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide

N-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide (PubChem CID 141370207) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide
PubChem CID141370207
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC NameN-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccccc1Sc1c[nH]c(C(=O)NC2(C#N)CC2)c1
InChIInChI=1S/C16H15N3O2S/c1-21-13-4-2-3-5-14(13)22-11-8-12(18-9-11)15(20)19-16(10-17)6-7-16/h2-5,8-9,18H,6-7H2,1H3,(H,19,20)
InChIKeyJHRWXTLMDYNECV-UHFFFAOYSA-N
XLogP2.96
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide (CID 141370207) is N-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide is COc1ccccc1Sc1c[nH]c(C(=O)NC2(C#N)CC2)c1.
What is the InChIKey of N-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide?
The InChIKey is JHRWXTLMDYNECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-21-13-4-2-3-5-14(13)22-11-8-12(18-9-11)15(20)19-16(10-17)6-7-16/h2-5,8-9,18H,6-7H2,1H3,(H,19,20).
What are the key properties of N-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide?
N-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide has a molecular weight of 313.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 141370207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).