1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea

C24H24ClN7O5S2 — CID 21027646

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(-n2cnc3cc(NCCN4CCOCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C24H24ClN7O5S2/c25-20-4-6-22(38-20)39(35,36)30-24(34)29-17-2-5-21(27-14-17)32-15-28-19-13-16(1-3-18(19)23(32)33)26-7-8-31-9-11-37-12-10-31/h1-6,13-15,26H,7-12H2,(H2,29,30,34)
InChIKeyBNTRGWNVDYFCAH-UHFFFAOYSA-N
MW590.09 g/mol
LogP2.75
Rot. Bonds8

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea (PubChem CID 21027646) has the molecular formula C24H24ClN7O5S2 and a molecular weight of 590.09 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea
PubChem CID21027646
Molecular FormulaC24H24ClN7O5S2
Molecular Weight590.09 g/mol
Exact Mass589.10
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(-n2cnc3cc(NCCN4CCOCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C24H24ClN7O5S2/c25-20-4-6-22(38-20)39(35,36)30-24(34)29-17-2-5-21(27-14-17)32-15-28-19-13-16(1-3-18(19)23(32)33)26-7-8-31-9-11-37-12-10-31/h1-6,13-15,26H,7-12H2,(H2,29,30,34)
InChIKeyBNTRGWNVDYFCAH-UHFFFAOYSA-N
XLogP2.75
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.09
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea
CID 21027641
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]phenyl]urea
CID 20799800
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea
CID 20799930
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea
CID 20799929
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 91496905
1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 20799127
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea
CID 20799979
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 91083029
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(4-oxoquinazolin-3-yl)-3-pyridinyl]urea
CID 20799933
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]phenyl]urea
CID 157270885
1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea
CID 71072424
3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)quinazolin-4-one
CID 158278954

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea (CID 21027646) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea is O=C(Nc1ccc(-n2cnc3cc(NCCN4CCOCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea?
The InChIKey is BNTRGWNVDYFCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O5S2/c25-20-4-6-22(38-20)39(35,36)30-24(34)29-17-2-5-21(27-14-17)32-15-28-19-13-16(1-3-18(19)23(32)33)26-7-8-31-9-11-37-12-10-31/h1-6,13-15,26H,7-12H2,(H2,29,30,34).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea has a molecular weight of 590.09 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea is sourced from PubChem (CID 21027646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).