4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide

C25H25N3OS3 — CID 143647040

IUPAC4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide
SMILESCc1cc2c(-c3ccc(S(=O)NC4CCSCC4)cc3)ccnc2n1Sc1ccccc1
InChIInChI=1S/C25H25N3OS3/c1-18-17-24-23(11-14-26-25(24)28(18)31-21-5-3-2-4-6-21)19-7-9-22(10-8-19)32(29)27-20-12-15-30-16-13-20/h2-11,14,17,20,27H,12-13,15-16H2,1H3
InChIKeyMQSMXHRWGVBYHS-UHFFFAOYSA-N
MW479.70 g/mol
LogP6.07
Rot. Bonds6

About 4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide

4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide (PubChem CID 143647040) has the molecular formula C25H25N3OS3 and a molecular weight of 479.70 g/mol. Its IUPAC name is 4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide.

Molecular Properties

Compound Name4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide
PubChem CID143647040
Molecular FormulaC25H25N3OS3
Molecular Weight479.70 g/mol
Exact Mass479.12
IUPAC Name4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide
SMILESCc1cc2c(-c3ccc(S(=O)NC4CCSCC4)cc3)ccnc2n1Sc1ccccc1
InChIInChI=1S/C25H25N3OS3/c1-18-17-24-23(11-14-26-25(24)28(18)31-21-5-3-2-4-6-21)19-7-9-22(10-8-19)32(29)27-20-12-15-30-16-13-20/h2-11,14,17,20,27H,12-13,15-16H2,1H3
InChIKeyMQSMXHRWGVBYHS-UHFFFAOYSA-N
XLogP6.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.70
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide?
The IUPAC name of 4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide (CID 143647040) is 4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide.
What is the SMILES notation for 4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide?
The canonical SMILES for 4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide is Cc1cc2c(-c3ccc(S(=O)NC4CCSCC4)cc3)ccnc2n1Sc1ccccc1.
What is the InChIKey of 4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide?
The InChIKey is MQSMXHRWGVBYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS3/c1-18-17-24-23(11-14-26-25(24)28(18)31-21-5-3-2-4-6-21)19-7-9-22(10-8-19)32(29)27-20-12-15-30-16-13-20/h2-11,14,17,20,27H,12-13,15-16H2,1H3.
What are the key properties of 4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide?
4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide has a molecular weight of 479.70 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-N-(thian-4-yl)benzenesulfinamide is sourced from PubChem (CID 143647040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).