4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide

C26H21N3O6S — CID 17112179

IUPAC4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C26H21N3O6S/c1-3-34-23-11-10-18(14-21(23)29(32)33)24(30)28-26(36)27-20-13-16(9-8-15(20)2)19-12-17-6-4-5-7-22(17)35-25(19)31/h4-14H,3H2,1-2H3,(H2,27,28,30,36)
InChIKeyKVKQBQSCTMHDHR-UHFFFAOYSA-N
MW503.54 g/mol
LogP5.20
Rot. Bonds6

About 4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide

4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide (PubChem CID 17112179) has the molecular formula C26H21N3O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is 4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide
PubChem CID17112179
Molecular FormulaC26H21N3O6S
Molecular Weight503.54 g/mol
Exact Mass503.12
IUPAC Name4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C26H21N3O6S/c1-3-34-23-11-10-18(14-21(23)29(32)33)24(30)28-26(36)27-20-13-16(9-8-15(20)2)19-12-17-6-4-5-7-22(17)35-25(19)31/h4-14H,3H2,1-2H3,(H2,27,28,30,36)
InChIKeyKVKQBQSCTMHDHR-UHFFFAOYSA-N
XLogP5.20
TPSA123.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17103003
N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17112234
N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17103066
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide
CID 1364307
4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide
CID 1339508
4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide
CID 22775808
3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide
CID 2219017
5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3914556
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1339515
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17114760
5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17314213
2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2231738

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide (CID 17112179) is 4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
The InChIKey is KVKQBQSCTMHDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6S/c1-3-34-23-11-10-18(14-21(23)29(32)33)24(30)28-26(36)27-20-13-16(9-8-15(20)2)19-12-17-6-4-5-7-22(17)35-25(19)31/h4-14H,3H2,1-2H3,(H2,27,28,30,36).
What are the key properties of 4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 503.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 17112179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).