12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide

C22H15N3O2S — CID 5092910

IUPAC12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESO=C(NCc1cccs1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C22H15N3O2S/c26-21(23-13-16-7-4-10-28-16)17-8-3-9-25-20(17)24-19-12-15-6-2-1-5-14(15)11-18(19)22(25)27/h1-12H,13H2,(H,23,26)
InChIKeyWIOCTDAZVPOBMC-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.99
Rot. Bonds3

About 12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide

12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (PubChem CID 5092910) has the molecular formula C22H15N3O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.

Molecular Properties

Compound Name12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
PubChem CID5092910
Molecular FormulaC22H15N3O2S
Molecular Weight385.45 g/mol
Exact Mass385.09
IUPAC Name12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESO=C(NCc1cccs1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C22H15N3O2S/c26-21(23-13-16-7-4-10-28-16)17-8-3-9-25-20(17)24-19-12-15-6-2-1-5-14(15)11-18(19)22(25)27/h1-12H,13H2,(H,23,26)
InChIKeyWIOCTDAZVPOBMC-UHFFFAOYSA-N
XLogP3.99
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-oxo-N-(thiophen-2-ylmethyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-10-carboxamide
CID 3374252
N-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 3508057
N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 162763993
N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride
CID 169029700
2-chloro-11-oxo-N-(pyridin-2-ylmethyl)pyrido[2,1-b]quinazoline-6-carboxamide
CID 3590750
2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
CID 4243646
N-[(3-bromophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
CID 46857821
3-chloro-N-[(5-methylfuran-2-yl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
CID 3312032
N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
CID 162763912
1-benzyl-2-oxo-N-(thiophen-2-ylmethyl)-1,8-naphthyridine-3-carboxamide
CID 7620183
N-[(2-ethoxyphenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
CID 46857811
2-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 3580913

Frequently Asked Questions

What is the IUPAC name of 12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The IUPAC name of 12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (CID 5092910) is 12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.
What is the SMILES notation for 12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The canonical SMILES for 12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is O=C(NCc1cccs1)c1cccn2c(=O)c3cc4ccccc4cc3nc12.
What is the InChIKey of 12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The InChIKey is WIOCTDAZVPOBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2S/c26-21(23-13-16-7-4-10-28-16)17-8-3-9-25-20(17)24-19-12-15-6-2-1-5-14(15)11-18(19)22(25)27/h1-12H,13H2,(H,23,26).
What are the key properties of 12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is sourced from PubChem (CID 5092910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).