N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C17H16N2O3S — CID 9145336

IUPACN-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESC[C@H]1Oc2ccc(NC(=O)c3cc4c(s3)CCC4)cc2NC1=O
InChIInChI=1S/C17H16N2O3S/c1-9-16(20)19-12-8-11(5-6-13(12)22-9)18-17(21)15-7-10-3-2-4-14(10)23-15/h5-9H,2-4H2,1H3,(H,18,21)(H,19,20)/t9-/m1/s1
InChIKeyAXZVVBCQCNJPGV-SECBINFHSA-N
MW328.39 g/mol
LogP3.21
Rot. Bonds2

About N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 9145336) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID9145336
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESC[C@H]1Oc2ccc(NC(=O)c3cc4c(s3)CCC4)cc2NC1=O
InChIInChI=1S/C17H16N2O3S/c1-9-16(20)19-12-8-11(5-6-13(12)22-9)18-17(21)15-7-10-3-2-4-14(10)23-15/h5-9H,2-4H2,1H3,(H,18,21)(H,19,20)/t9-/m1/s1
InChIKeyAXZVVBCQCNJPGV-SECBINFHSA-N
XLogP3.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
4-ethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-propylthiophene-2-carboxamide
CID 9145507
4-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide
CID 102559387
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]adamantane-1-carboxamide
CID 30035082
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245498
N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2582289
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]furan-3-carboxamide
CID 51640081
3-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129774

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 9145336) is N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is C[C@H]1Oc2ccc(NC(=O)c3cc4c(s3)CCC4)cc2NC1=O.
What is the InChIKey of N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is AXZVVBCQCNJPGV-SECBINFHSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-9-16(20)19-12-8-11(5-6-13(12)22-9)18-17(21)15-7-10-3-2-4-14(10)23-15/h5-9H,2-4H2,1H3,(H,18,21)(H,19,20)/t9-/m1/s1.
What are the key properties of N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 9145336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).