2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone

C20H15ClN4OS — CID 70911471

IUPAC2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone
SMILESO=C(CSC1=NC2C=CC=CC2N1)c1ccc2[nH]c3ncc(Cl)cc3c2c1
InChIInChI=1S/C20H15ClN4OS/c21-12-8-14-13-7-11(5-6-15(13)23-19(14)22-9-12)18(26)10-27-20-24-16-3-1-2-4-17(16)25-20/h1-9,16-17H,10H2,(H,22,23)(H,24,25)
InChIKeyOGBSKFLXQYMMLP-UHFFFAOYSA-N
MW394.89 g/mol
LogP4.11
Rot. Bonds3

About 2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone

2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone (PubChem CID 70911471) has the molecular formula C20H15ClN4OS and a molecular weight of 394.89 g/mol. Its IUPAC name is 2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone.

Molecular Properties

Compound Name2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone
PubChem CID70911471
Molecular FormulaC20H15ClN4OS
Molecular Weight394.89 g/mol
Exact Mass394.07
IUPAC Name2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone
SMILESO=C(CSC1=NC2C=CC=CC2N1)c1ccc2[nH]c3ncc(Cl)cc3c2c1
InChIInChI=1S/C20H15ClN4OS/c21-12-8-14-13-7-11(5-6-15(13)23-19(14)22-9-12)18(26)10-27-20-24-16-3-1-2-4-17(16)25-20/h1-9,16-17H,10H2,(H,22,23)(H,24,25)
InChIKeyOGBSKFLXQYMMLP-UHFFFAOYSA-N
XLogP4.11
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.89
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone?
The IUPAC name of 2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone (CID 70911471) is 2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone.
What is the SMILES notation for 2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone?
The canonical SMILES for 2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone is O=C(CSC1=NC2C=CC=CC2N1)c1ccc2[nH]c3ncc(Cl)cc3c2c1.
What is the InChIKey of 2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone?
The InChIKey is OGBSKFLXQYMMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4OS/c21-12-8-14-13-7-11(5-6-15(13)23-19(14)22-9-12)18(26)10-27-20-24-16-3-1-2-4-17(16)25-20/h1-9,16-17H,10H2,(H,22,23)(H,24,25).
What are the key properties of 2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone?
2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone has a molecular weight of 394.89 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,7a-dihydro-1H-benzimidazol-2-ylsulfanyl)-1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone is sourced from PubChem (CID 70911471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).