1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea

C25H25ClN6O5S2 — CID 20799800

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(-n2cnc3cc(NCCN4CCOCC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H25ClN6O5S2/c26-22-7-8-23(38-22)39(35,36)30-25(34)29-17-1-4-19(5-2-17)32-16-28-21-15-18(3-6-20(21)24(32)33)27-9-10-31-11-13-37-14-12-31/h1-8,15-16,27H,9-14H2,(H2,29,30,34)
InChIKeyINTVDPZCLWYDMW-UHFFFAOYSA-N
MW589.10 g/mol
LogP3.36
Rot. Bonds8

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea (PubChem CID 20799800) has the molecular formula C25H25ClN6O5S2 and a molecular weight of 589.10 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea
PubChem CID20799800
Molecular FormulaC25H25ClN6O5S2
Molecular Weight589.10 g/mol
Exact Mass588.10
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(-n2cnc3cc(NCCN4CCOCC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H25ClN6O5S2/c26-22-7-8-23(38-22)39(35,36)30-25(34)29-17-1-4-19(5-2-17)32-16-28-21-15-18(3-6-20(21)24(32)33)27-9-10-31-11-13-37-14-12-31/h1-8,15-16,27H,9-14H2,(H2,29,30,34)
InChIKeyINTVDPZCLWYDMW-UHFFFAOYSA-N
XLogP3.36
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.10
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea (CID 20799800) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea is O=C(Nc1ccc(-n2cnc3cc(NCCN4CCOCC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea?
The InChIKey is INTVDPZCLWYDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O5S2/c26-22-7-8-23(38-22)39(35,36)30-25(34)29-17-1-4-19(5-2-17)32-16-28-21-15-18(3-6-20(21)24(32)33)27-9-10-31-11-13-37-14-12-31/h1-8,15-16,27H,9-14H2,(H2,29,30,34).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea has a molecular weight of 589.10 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 20799800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).