3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide

C25H20N2O4S — CID 17103003

IUPAC3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)c1
InChIInChI=1S/C25H20N2O4S/c1-15-10-11-16(20-13-17-6-3-4-9-22(17)31-24(20)29)14-21(15)26-25(32)27-23(28)18-7-5-8-19(12-18)30-2/h3-14H,1-2H3,(H2,26,27,28,32)
InChIKeyAPHHMTDIMAKRPQ-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.90
Rot. Bonds4

About 3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide

3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17103003) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
PubChem CID17103003
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)c1
InChIInChI=1S/C25H20N2O4S/c1-15-10-11-16(20-13-17-6-3-4-9-22(17)31-24(20)29)14-21(15)26-25(32)27-23(28)18-7-5-8-19(12-18)30-2/h3-14H,1-2H3,(H2,26,27,28,32)
InChIKeyAPHHMTDIMAKRPQ-UHFFFAOYSA-N
XLogP4.90
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17103066
N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17112234
5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3914556
5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17112316
2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2231738
5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17314213
4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 17112179
N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
CID 881943
5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide
CID 3945792
3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109812
2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17315609
N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide
CID 2481063

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (CID 17103003) is 3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is COc1cccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)c1.
What is the InChIKey of 3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is APHHMTDIMAKRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-15-10-11-16(20-13-17-6-3-4-9-22(17)31-24(20)29)14-21(15)26-25(32)27-23(28)18-7-5-8-19(12-18)30-2/h3-14H,1-2H3,(H2,26,27,28,32).
What are the key properties of 3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 444.51 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17103003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).