1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea

C21H18ClN5O3S2 — CID 142210819

IUPAC1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea
SMILESCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)c4ccc(Cl)s4)cc3)cnc2c1
InChIInChI=1S/C21H18ClN5O3S2/c1-2-23-14-5-8-16-17(11-14)24-12-27(20(16)28)15-6-3-13(4-7-15)25-21(29)26-32(30)19-10-9-18(22)31-19/h3-12,23H,2H2,1H3,(H2,25,26,29)
InChIKeyMFIJBLLKSNZDAO-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.38
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea (PubChem CID 142210819) has the molecular formula C21H18ClN5O3S2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea
PubChem CID142210819
Molecular FormulaC21H18ClN5O3S2
Molecular Weight487.99 g/mol
Exact Mass487.05
IUPAC Name1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea
SMILESCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)c4ccc(Cl)s4)cc3)cnc2c1
InChIInChI=1S/C21H18ClN5O3S2/c1-2-23-14-5-8-16-17(11-14)24-12-27(20(16)28)15-6-3-13(4-7-15)25-21(29)26-32(30)19-10-9-18(22)31-19/h3-12,23H,2H2,1H3,(H2,25,26,29)
InChIKeyMFIJBLLKSNZDAO-UHFFFAOYSA-N
XLogP4.38
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea
CID 20799830
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)sulfinyl-3-[4-[7-[(2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
CID 163438546
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-methylsulfanyl-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea
CID 158750010
1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 71072469
N-[5-[(5-chlorothiophen-2-yl)sulfinylcarbamoylamino]-2-pyridinyl]-4-(ethylamino)-N-formyl-2-(methylamino)benzamide
CID 142210817
1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea
CID 163904596
1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 20799256
1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea
CID 89249959
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 20799951
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)sulfinyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
CID 142210175

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea (CID 142210819) is 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea is CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)c4ccc(Cl)s4)cc3)cnc2c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea?
The InChIKey is MFIJBLLKSNZDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S2/c1-2-23-14-5-8-16-17(11-14)24-12-27(20(16)28)15-6-3-13(4-7-15)25-21(29)26-32(30)19-10-9-18(22)31-19/h3-12,23H,2H2,1H3,(H2,25,26,29).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea has a molecular weight of 487.99 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 142210819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).