N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C20H22N2O3S — CID 9145501

IUPACN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3cc4c(s3)CCCCCC4)cc2NC1=O
InChIInChI=1S/C20H22N2O3S/c1-12-19(23)22-15-11-14(8-9-16(15)25-12)21-20(24)18-10-13-6-4-2-3-5-7-17(13)26-18/h8-12H,2-7H2,1H3,(H,21,24)(H,22,23)/t12-/m0/s1
InChIKeyCGWOHHXBJWLHIF-LBPRGKRZSA-N
MW370.47 g/mol
LogP4.38
Rot. Bonds2

About N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 9145501) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID9145501
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3cc4c(s3)CCCCCC4)cc2NC1=O
InChIInChI=1S/C20H22N2O3S/c1-12-19(23)22-15-11-14(8-9-16(15)25-12)21-20(24)18-10-13-6-4-2-3-5-7-17(13)26-18/h8-12H,2-7H2,1H3,(H,21,24)(H,22,23)/t12-/m0/s1
InChIKeyCGWOHHXBJWLHIF-LBPRGKRZSA-N
XLogP4.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide with MolForge

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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
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-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]adamantane-1-carboxamide
CID 30035082
4-ethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-propylthiophene-2-carboxamide
CID 9145507
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
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-[(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
N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 31416820

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of 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) is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is C[C@@H]1Oc2ccc(NC(=O)c3cc4c(s3)CCCCCC4)cc2NC1=O.
What is the InChIKey of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is CGWOHHXBJWLHIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-12-19(23)22-15-11-14(8-9-16(15)25-12)21-20(24)18-10-13-6-4-2-3-5-7-17(13)26-18/h8-12H,2-7H2,1H3,(H,21,24)(H,22,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 9145501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).