N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

C17H19N5O2S — CID 91791275

IUPACN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NC1CC(c2nnc(CO)n2C2CC2)C1)c1cc2sccc2[nH]1
InChIInChI=1S/C17H19N5O2S/c23-8-15-20-21-16(22(15)11-1-2-11)9-5-10(6-9)18-17(24)13-7-14-12(19-13)3-4-25-14/h3-4,7,9-11,19,23H,1-2,5-6,8H2,(H,18,24)
InChIKeyBHKBALVARKVAAZ-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.32
Rot. Bonds5

About N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 91791275) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID91791275
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC NameN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NC1CC(c2nnc(CO)n2C2CC2)C1)c1cc2sccc2[nH]1
InChIInChI=1S/C17H19N5O2S/c23-8-15-20-21-16(22(15)11-1-2-11)9-5-10(6-9)18-17(24)13-7-14-12(19-13)3-4-25-14/h3-4,7,9-11,19,23H,1-2,5-6,8H2,(H,18,24)
InChIKeyBHKBALVARKVAAZ-UHFFFAOYSA-N
XLogP2.32
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide (CID 91791275) is N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide is O=C(NC1CC(c2nnc(CO)n2C2CC2)C1)c1cc2sccc2[nH]1.
What is the InChIKey of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is BHKBALVARKVAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c23-8-15-20-21-16(22(15)11-1-2-11)9-5-10(6-9)18-17(24)13-7-14-12(19-13)3-4-25-14/h3-4,7,9-11,19,23H,1-2,5-6,8H2,(H,18,24).
What are the key properties of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?
N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 91791275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).