(3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate

C18H13N2O3S- — CID 9448661

IUPAC(3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCc1ccc(/C=C2\CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)s1
InChIInChI=1S/C18H14N2O3S/c1-10-2-4-13(24-10)8-11-6-7-20-16(11)19-15-9-12(18(22)23)3-5-14(15)17(20)21/h2-5,8-9H,6-7H2,1H3,(H,22,23)/p-1/b11-8+
InChIKeyLUVDUUROJWLIRH-DHZHZOJOSA-M
MW337.38 g/mol
LogP2.07
Rot. Bonds2

About (3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate

(3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 9448661) has the molecular formula C18H13N2O3S- and a molecular weight of 337.38 g/mol. Its IUPAC name is (3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name(3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID9448661
Molecular FormulaC18H13N2O3S-
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Name(3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCc1ccc(/C=C2\CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)s1
InChIInChI=1S/C18H14N2O3S/c1-10-2-4-13(24-10)8-11-6-7-20-16(11)19-15-9-12(18(22)23)3-5-14(15)17(20)21/h2-5,8-9H,6-7H2,1H3,(H,22,23)/p-1/b11-8+
InChIKeyLUVDUUROJWLIRH-DHZHZOJOSA-M
XLogP2.07
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 24604627
(10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 9453824
(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 6184592
9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 3518373
(3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 16555528
(3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 9448660
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 135752284
methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 13282366
methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 54190959
(3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 20849991
(3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 29423368
(3Z)-6-chloro-3-[(4-chlorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 92931334

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of (3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate (CID 9448661) is (3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for (3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for (3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate is Cc1ccc(/C=C2\CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)s1.
What is the InChIKey of (3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is LUVDUUROJWLIRH-DHZHZOJOSA-M. The full InChI is InChI=1S/C18H14N2O3S/c1-10-2-4-13(24-10)8-11-6-7-20-16(11)19-15-9-12(18(22)23)3-5-14(15)17(20)21/h2-5,8-9H,6-7H2,1H3,(H,22,23)/p-1/b11-8+.
What are the key properties of (3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate?
(3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 9448661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).