3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

C18H15BrF2N2OS — CID 46040468

IUPAC3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCC1CC1)c1cc2scc(Br)c2n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H15BrF2N2OS/c19-12-9-25-16-6-15(18(24)22-7-10-1-2-10)23(17(12)16)8-11-3-4-13(20)14(21)5-11/h3-6,9-10H,1-2,7-8H2,(H,22,24)
InChIKeyAEDRUHLRXIBQCH-UHFFFAOYSA-N
MW425.30 g/mol
LogP4.93
Rot. Bonds5

About 3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46040468) has the molecular formula C18H15BrF2N2OS and a molecular weight of 425.30 g/mol. Its IUPAC name is 3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46040468
Molecular FormulaC18H15BrF2N2OS
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCC1CC1)c1cc2scc(Br)c2n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H15BrF2N2OS/c19-12-9-25-16-6-15(18(24)22-7-10-1-2-10)23(17(12)16)8-11-3-4-13(20)14(21)5-11/h3-6,9-10H,1-2,7-8H2,(H,22,24)
InChIKeyAEDRUHLRXIBQCH-UHFFFAOYSA-N
XLogP4.93
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 46040468) is 3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is O=C(NCC1CC1)c1cc2scc(Br)c2n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is AEDRUHLRXIBQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N2OS/c19-12-9-25-16-6-15(18(24)22-7-10-1-2-10)23(17(12)16)8-11-3-4-13(20)14(21)5-11/h3-6,9-10H,1-2,7-8H2,(H,22,24).
What are the key properties of 3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 425.30 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46040468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).