N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide

C24H23N3O2S — CID 86887747

IUPACN-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
SMILESCC(c1ccc(-n2cnc3ccccc32)cc1)N(C)C(=O)c1cc2c(s1)CCOC2
InChIInChI=1S/C24H23N3O2S/c1-16(26(2)24(28)23-13-18-14-29-12-11-22(18)30-23)17-7-9-19(10-8-17)27-15-25-20-5-3-4-6-21(20)27/h3-10,13,15-16H,11-12,14H2,1-2H3
InChIKeyJHMRGNGDMQTKSM-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.99
Rot. Bonds4

About N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide

N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide (PubChem CID 86887747) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
PubChem CID86887747
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC NameN-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
SMILESCC(c1ccc(-n2cnc3ccccc32)cc1)N(C)C(=O)c1cc2c(s1)CCOC2
InChIInChI=1S/C24H23N3O2S/c1-16(26(2)24(28)23-13-18-14-29-12-11-22(18)30-23)17-7-9-19(10-8-17)27-15-25-20-5-3-4-6-21(20)27/h3-10,13,15-16H,11-12,14H2,1-2H3
InChIKeyJHMRGNGDMQTKSM-UHFFFAOYSA-N
XLogP4.99
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?
The IUPAC name of N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide (CID 86887747) is N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide.
What is the SMILES notation for N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?
The canonical SMILES for N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide is CC(c1ccc(-n2cnc3ccccc32)cc1)N(C)C(=O)c1cc2c(s1)CCOC2.
What is the InChIKey of N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?
The InChIKey is JHMRGNGDMQTKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-16(26(2)24(28)23-13-18-14-29-12-11-22(18)30-23)17-7-9-19(10-8-17)27-15-25-20-5-3-4-6-21(20)27/h3-10,13,15-16H,11-12,14H2,1-2H3.
What are the key properties of N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?
N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide is sourced from PubChem (CID 86887747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).