1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea

C23H23ClN6O4S2 — CID 127028525

IUPAC1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea
SMILESO=C(Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CSCC3)cn1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN6O4S2/c24-16-2-4-17(5-3-16)36(32,33)29-23(31)27-20-6-1-15(13-25-20)21-26-19-7-12-35-14-18(19)22(28-21)30-8-10-34-11-9-30/h1-6,13H,7-12,14H2,(H2,25,27,29,31)
InChIKeyJPELOJFIFDHVQD-UHFFFAOYSA-N
MW547.06 g/mol
LogP3.33
Rot. Bonds5

About 1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea

1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea (PubChem CID 127028525) has the molecular formula C23H23ClN6O4S2 and a molecular weight of 547.06 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea
PubChem CID127028525
Molecular FormulaC23H23ClN6O4S2
Molecular Weight547.06 g/mol
Exact Mass546.09
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea
SMILESO=C(Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CSCC3)cn1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN6O4S2/c24-16-2-4-17(5-3-16)36(32,33)29-23(31)27-20-6-1-15(13-25-20)21-26-19-7-12-35-14-18(19)22(28-21)30-8-10-34-11-9-30/h1-6,13H,7-12,14H2,(H2,25,27,29,31)
InChIKeyJPELOJFIFDHVQD-UHFFFAOYSA-N
XLogP3.33
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea (CID 127028525) is 1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea is O=C(Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CSCC3)cn1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea?
The InChIKey is JPELOJFIFDHVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O4S2/c24-16-2-4-17(5-3-16)36(32,33)29-23(31)27-20-6-1-15(13-25-20)21-26-19-7-12-35-14-18(19)22(28-21)30-8-10-34-11-9-30/h1-6,13H,7-12,14H2,(H2,25,27,29,31).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea?
1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea has a molecular weight of 547.06 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-[5-(4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea is sourced from PubChem (CID 127028525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).