1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea

C24H27N5O3S3 — CID 118059013

IUPAC1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O)NCCO)cc3)c2c1N
InChIInChI=1S/C24H27N5O3S3/c1-2-3-12-35(32)23-20(25)19-17(13-18(29-22(19)34-23)21-26-9-11-33-21)16-6-4-15(5-7-16)14-28-24(31)27-8-10-30/h4-7,9,11,13,30H,2-3,8,10,12,14,25H2,1H3,(H2,27,28,31)
InChIKeyLLPRLMHPIARIFQ-UHFFFAOYSA-N
MW529.71 g/mol
LogP4.37
Rot. Bonds10

About 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea

1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea (PubChem CID 118059013) has the molecular formula C24H27N5O3S3 and a molecular weight of 529.71 g/mol. Its IUPAC name is 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea
PubChem CID118059013
Molecular FormulaC24H27N5O3S3
Molecular Weight529.71 g/mol
Exact Mass529.13
IUPAC Name1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O)NCCO)cc3)c2c1N
InChIInChI=1S/C24H27N5O3S3/c1-2-3-12-35(32)23-20(25)19-17(13-18(29-22(19)34-23)21-26-9-11-33-21)16-6-4-15(5-7-16)14-28-24(31)27-8-10-30/h4-7,9,11,13,30H,2-3,8,10,12,14,25H2,1H3,(H2,27,28,31)
InChIKeyLLPRLMHPIARIFQ-UHFFFAOYSA-N
XLogP4.37
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea (CID 118059013) is 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O)NCCO)cc3)c2c1N.
What is the InChIKey of 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea?
The InChIKey is LLPRLMHPIARIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S3/c1-2-3-12-35(32)23-20(25)19-17(13-18(29-22(19)34-23)21-26-9-11-33-21)16-6-4-15(5-7-16)14-28-24(31)27-8-10-30/h4-7,9,11,13,30H,2-3,8,10,12,14,25H2,1H3,(H2,27,28,31).
What are the key properties of 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea?
1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea has a molecular weight of 529.71 g/mol, XLogP of 4.37, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 118059013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).