N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C22H18N2O3S — CID 43018348

IUPACN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCC1Oc2ccc(NC(=O)c3cc4c(s3)-c3ccccc3CC4)cc2NC1=O
InChIInChI=1S/C22H18N2O3S/c1-12-21(25)24-17-11-15(8-9-18(17)27-12)23-22(26)19-10-14-7-6-13-4-2-3-5-16(13)20(14)28-19/h2-5,8-12H,6-7H2,1H3,(H,23,26)(H,24,25)
InChIKeyDNEHERYMILCJGM-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.49
Rot. Bonds2

About N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 43018348) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID43018348
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC NameN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCC1Oc2ccc(NC(=O)c3cc4c(s3)-c3ccccc3CC4)cc2NC1=O
InChIInChI=1S/C22H18N2O3S/c1-12-21(25)24-17-11-15(8-9-18(17)27-12)23-22(26)19-10-14-7-6-13-4-2-3-5-16(13)20(14)28-19/h2-5,8-12H,6-7H2,1H3,(H,23,26)(H,24,25)
InChIKeyDNEHERYMILCJGM-UHFFFAOYSA-N
XLogP4.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9145336
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 9145501
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide
CID 18090671
5-acetyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiophene-2-carboxamide
CID 9147957
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide
CID 102559387
2-hydroxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129767
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-2-carboxamide
CID 9145051
4-ethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-propylthiophene-2-carboxamide
CID 9145507
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide
CID 46616611

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 43018348) is N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is CC1Oc2ccc(NC(=O)c3cc4c(s3)-c3ccccc3CC4)cc2NC1=O.
What is the InChIKey of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is DNEHERYMILCJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-12-21(25)24-17-11-15(8-9-18(17)27-12)23-22(26)19-10-14-7-6-13-4-2-3-5-16(13)20(14)28-19/h2-5,8-12H,6-7H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 43018348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).