(3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C16H11ClN2OS — CID 86775952

IUPAC(3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(Cl)cc2nc2n1CC/C2=C/c1cccs1
InChIInChI=1S/C16H11ClN2OS/c17-11-3-4-13-14(9-11)18-15-10(5-6-19(15)16(13)20)8-12-2-1-7-21-12/h1-4,7-9H,5-6H2/b10-8-
InChIKeyYISMYYJXOBLQMS-NTMALXAHSA-N
MW314.80 g/mol
LogP4.06
Rot. Bonds1

About (3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 86775952) has the molecular formula C16H11ClN2OS and a molecular weight of 314.80 g/mol. Its IUPAC name is (3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID86775952
Molecular FormulaC16H11ClN2OS
Molecular Weight314.80 g/mol
Exact Mass314.03
IUPAC Name(3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(Cl)cc2nc2n1CC/C2=C/c1cccs1
InChIInChI=1S/C16H11ClN2OS/c17-11-3-4-13-14(9-11)18-15-10(5-6-19(15)16(13)20)8-12-2-1-7-21-12/h1-4,7-9H,5-6H2/b10-8-
InChIKeyYISMYYJXOBLQMS-NTMALXAHSA-N
XLogP4.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-7,8-dihydropyrrolo[1,2-a]thieno[2,3-d]pyrimidin-4(6H)-one
CID 899011
6-chloro-3-[2-oxo-2-(2-thienyl)ethyl]-4(3H)-quinazolinone
CID 852112
N-[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide
CID 1456609
3-{3-[(4-chlorophenyl)thio]propyl}-4(3H)-quinazolinone
CID 2296689
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2440442
(2E)-3-(4-chlorophenyl)-N-(4-oxo-2-thien-2-ylquinazolin-3(4H)-yl)acrylamide
CID 12004513
N-[3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 135703446
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 135811325
3-{[(4-chlorobenzyl)sulfanyl]methyl}-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 3670092
3-(4-chlorobenzyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 3706416
N-(5-chloro-2-methylphenyl)-N,3-dimethyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 16017769
2-{[4-(5-Chloro-2-methylphenyl)piperazino]carbonyl}-3-methyl-7,8-dihydropyrrolo[1,2-A]thieno[2,3-D]pyrimidin-4(6H)-one
CID 16017920

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 86775952) is (3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccc(Cl)cc2nc2n1CC/C2=C/c1cccs1.
What is the InChIKey of (3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is YISMYYJXOBLQMS-NTMALXAHSA-N. The full InChI is InChI=1S/C16H11ClN2OS/c17-11-3-4-13-14(9-11)18-15-10(5-6-19(15)16(13)20)8-12-2-1-7-21-12/h1-4,7-9H,5-6H2/b10-8-.
What are the key properties of (3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 314.80 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 86775952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).