(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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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).