2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide

C17H14BrClN2OS — CID 83289817

IUPAC2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NC1CC1)c1cc2sc(Br)cc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C17H14BrClN2OS/c18-16-8-13-15(23-16)7-14(17(22)20-12-4-5-12)21(13)9-10-2-1-3-11(19)6-10/h1-3,6-8,12H,4-5,9H2,(H,20,22)
InChIKeyLCDSYLJWCNMWAN-UHFFFAOYSA-N
MW409.74 g/mol
LogP5.06
Rot. Bonds4

About 2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide

2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 83289817) has the molecular formula C17H14BrClN2OS and a molecular weight of 409.74 g/mol. Its IUPAC name is 2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide
PubChem CID83289817
Molecular FormulaC17H14BrClN2OS
Molecular Weight409.74 g/mol
Exact Mass407.97
IUPAC Name2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NC1CC1)c1cc2sc(Br)cc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C17H14BrClN2OS/c18-16-8-13-15(23-16)7-14(17(22)20-12-4-5-12)21(13)9-10-2-1-3-11(19)6-10/h1-3,6-8,12H,4-5,9H2,(H,20,22)
InChIKeyLCDSYLJWCNMWAN-UHFFFAOYSA-N
XLogP5.06
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.74
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide (CID 83289817) is 2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide is O=C(NC1CC1)c1cc2sc(Br)cc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is LCDSYLJWCNMWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2OS/c18-16-8-13-15(23-16)7-14(17(22)20-12-4-5-12)21(13)9-10-2-1-3-11(19)6-10/h1-3,6-8,12H,4-5,9H2,(H,20,22).
What are the key properties of 2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide?
2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 409.74 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 83289817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).