8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one

C21H18N2OS — CID 619419

IUPAC8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
SMILESCc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2
InChIInChI=1S/C21H18N2OS/c1-12-9-11-25-21(12)20-19-14(4-2-6-17(19)24)18-13-5-3-10-22-15(13)7-8-16(18)23-20/h3,5,7-11,20,23H,2,4,6H2,1H3
InChIKeyQQMVXUYSDBXPIN-UHFFFAOYSA-N
MW346.45 g/mol
LogP5.28
Rot. Bonds1

About 8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one

8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one (PubChem CID 619419) has the molecular formula C21H18N2OS and a molecular weight of 346.45 g/mol. Its IUPAC name is 8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one.

Molecular Properties

Compound Name8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
PubChem CID619419
Molecular FormulaC21H18N2OS
Molecular Weight346.45 g/mol
Exact Mass346.11
IUPAC Name8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
SMILESCc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2
InChIInChI=1S/C21H18N2OS/c1-12-9-11-25-21(12)20-19-14(4-2-6-17(19)24)18-13-5-3-10-22-15(13)7-8-16(18)23-20/h3,5,7-11,20,23H,2,4,6H2,1H3
InChIKeyQQMVXUYSDBXPIN-UHFFFAOYSA-N
XLogP5.28
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one with MolForge

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Related Compounds

8-Thiophen-2-yl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 619417
11,11-Dimethyl-8-(2-thienyl)-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-one
CID 624106
11,11-Dimethyl-8-(3-methylthiophen-2-yl)-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
CID 624107
N-propan-2-yl-2-thiophen-2-ylquinoline-4-carboxamide
CID 673634
N-butan-2-yl-2-thiophen-2-ylquinoline-4-carboxamide
CID 4337674
3-methyl-2-phenyl-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
CID 2168482
(2E)-3-(Quinolin-4-YL)-1-(thiophen-2-YL)prop-2-EN-1-one
CID 5739531
2-Ethylsulfanylcarbothioylsulfanyl-1-[5-[5-[(quinolin-3-ylamino)methyl]-2-pyridinyl]thiophen-2-yl]ethanone
CID 24895117
5-ethyl-4-methyl-N-quinolin-3-ylthiophene-2-carboxamide
CID 25337367
N-[3-(quinolin-3-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 25343670
Isoquinolino[4,3-f]quinolin-9(10H)-one, 7,8,11,12-tetrahydro-8-(4-fluorophenyl)-
CID 554582
8-[4-(Diethylamino)phenyl]-11,11-dimethyl-7H,8H,9H,10H,11H,12H-cyclohexa[A]4,7-phenanthrolin-9-one
CID 6618250

Frequently Asked Questions

What is the IUPAC name of 8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The IUPAC name of 8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one (CID 619419) is 8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one.
What is the SMILES notation for 8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The canonical SMILES for 8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one is Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2.
What is the InChIKey of 8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
The InChIKey is QQMVXUYSDBXPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-12-9-11-25-21(12)20-19-14(4-2-6-17(19)24)18-13-5-3-10-22-15(13)7-8-16(18)23-20/h3,5,7-11,20,23H,2,4,6H2,1H3.
What are the key properties of 8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one?
8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one has a molecular weight of 346.45 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylthiophen-2-yl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one is sourced from PubChem (CID 619419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).