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

C24H27N5O2S3 — CID 122624283

IUPAC1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-ethylurea
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O)NCC)cc3)c2c1N
InChIInChI=1S/C24H27N5O2S3/c1-3-5-12-34(31)23-20(25)19-17(13-18(29-22(19)33-23)21-27-10-11-32-21)16-8-6-15(7-9-16)14-28-24(30)26-4-2/h6-11,13H,3-5,12,14,25H2,1-2H3,(H2,26,28,30)
InChIKeyCFSQBKNRRRVQPN-UHFFFAOYSA-N
MW513.71 g/mol
LogP5.40
Rot. Bonds9

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

1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-ethylurea (PubChem CID 122624283) has the molecular formula C24H27N5O2S3 and a molecular weight of 513.71 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-ethylurea.

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-ethylurea
PubChem CID122624283
Molecular FormulaC24H27N5O2S3
Molecular Weight513.71 g/mol
Exact Mass513.13
IUPAC Name1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-ethylurea
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O)NCC)cc3)c2c1N
InChIInChI=1S/C24H27N5O2S3/c1-3-5-12-34(31)23-20(25)19-17(13-18(29-22(19)33-23)21-27-10-11-32-21)16-8-6-15(7-9-16)14-28-24(30)26-4-2/h6-11,13H,3-5,12,14,25H2,1-2H3,(H2,26,28,30)
InChIKeyCFSQBKNRRRVQPN-UHFFFAOYSA-N
XLogP5.40
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-ethylurea?
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-ethylurea (CID 122624283) is 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-ethylurea.
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-ethylurea?
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-ethylurea is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O)NCC)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-ethylurea?
The InChIKey is CFSQBKNRRRVQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S3/c1-3-5-12-34(31)23-20(25)19-17(13-18(29-22(19)33-23)21-27-10-11-32-21)16-8-6-15(7-9-16)14-28-24(30)26-4-2/h6-11,13H,3-5,12,14,25H2,1-2H3,(H2,26,28,30).
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-ethylurea?
1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-ethylurea has a molecular weight of 513.71 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-ethylurea is sourced from PubChem (CID 122624283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).