1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea

C20H18ClN5O4S2 — CID 89249959

IUPAC1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)C4=CCC(Cl)S4)cc3)cnc2c1
InChIInChI=1S/C20H18ClN5O4S2/c1-22-13-4-7-15-16(10-13)23-11-26(19(15)27)14-5-2-12(3-6-14)24-20(28)25-32(29,30)18-9-8-17(21)31-18/h2-7,9-11,17,22H,8H2,1H3,(H2,24,25,28)
InChIKeyCJUIFERTOVOCHG-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.42
Rot. Bonds5

About 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea

1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea (PubChem CID 89249959) has the molecular formula C20H18ClN5O4S2 and a molecular weight of 491.98 g/mol. Its IUPAC name is 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea
PubChem CID89249959
Molecular FormulaC20H18ClN5O4S2
Molecular Weight491.98 g/mol
Exact Mass491.05
IUPAC Name1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)C4=CCC(Cl)S4)cc3)cnc2c1
InChIInChI=1S/C20H18ClN5O4S2/c1-22-13-4-7-15-16(10-13)23-11-26(19(15)27)14-5-2-12(3-6-14)24-20(28)25-32(29,30)18-9-8-17(21)31-18/h2-7,9-11,17,22H,8H2,1H3,(H2,24,25,28)
InChIKeyCJUIFERTOVOCHG-UHFFFAOYSA-N
XLogP3.42
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea?
The IUPAC name of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea (CID 89249959) is 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea?
The canonical SMILES for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)C4=CCC(Cl)S4)cc3)cnc2c1.
What is the InChIKey of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea?
The InChIKey is CJUIFERTOVOCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4S2/c1-22-13-4-7-15-16(10-13)23-11-26(19(15)27)14-5-2-12(3-6-14)24-20(28)25-32(29,30)18-9-8-17(21)31-18/h2-7,9-11,17,22H,8H2,1H3,(H2,24,25,28).
What are the key properties of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea?
1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea has a molecular weight of 491.98 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 89249959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).