(12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone

C18H14N2O3S2 — CID 145380128

IUPAC(12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone
SMILESCc1cc2c(s1)-c1sccc1N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C18H14N2O3S2/c1-11-10-13-6-8-19(15-7-9-24-17(15)16(13)25-11)18(21)12-2-4-14(5-3-12)20(22)23/h2-5,7,9-10H,6,8H2,1H3
InChIKeyGFICCGOEIWDBNI-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.90
Rot. Bonds2

About (12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone

(12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone (PubChem CID 145380128) has the molecular formula C18H14N2O3S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is (12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone
PubChem CID145380128
Molecular FormulaC18H14N2O3S2
Molecular Weight370.46 g/mol
Exact Mass370.04
IUPAC Name(12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone
SMILESCc1cc2c(s1)-c1sccc1N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C18H14N2O3S2/c1-11-10-13-6-8-19(15-7-9-24-17(15)16(13)25-11)18(21)12-2-4-14(5-3-12)20(22)23/h2-5,7,9-10H,6,8H2,1H3
InChIKeyGFICCGOEIWDBNI-UHFFFAOYSA-N
XLogP4.90
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 130187500
2-(2,6-difluorophenyl)-1-[7-(2,3,5,6-tetradeuterio-4-nitrobenzoyl)-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanone
CID 157385047
(12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)phosphane
CID 145380137
(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
CID 895005
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
(2,3-dimethyl-1H-indol-5-yl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37162521
[4-(diethylaminomethyl)phenyl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 55645791
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 159730946
(4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone
CID 22405064
5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid
CID 155205012

Frequently Asked Questions

What is the IUPAC name of (12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone (CID 145380128) is (12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone is Cc1cc2c(s1)-c1sccc1N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of (12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone?
The InChIKey is GFICCGOEIWDBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S2/c1-11-10-13-6-8-19(15-7-9-24-17(15)16(13)25-11)18(21)12-2-4-14(5-3-12)20(22)23/h2-5,7,9-10H,6,8H2,1H3.
What are the key properties of (12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone?
(12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone has a molecular weight of 370.46 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 145380128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).