6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one

C16H13NO3S — CID 7638146

IUPAC6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)s1
InChIInChI=1S/C16H13NO3S/c1-10-2-4-12(21-10)5-6-14(18)11-3-7-15-13(8-11)17-16(19)9-20-15/h2-8H,9H2,1H3,(H,17,19)/b6-5+
InChIKeyNLTLITCFPUKVJA-AATRIKPKSA-N
MW299.35 g/mol
LogP3.28
Rot. Bonds3

About 6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one

6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 7638146) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
PubChem CID7638146
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)s1
InChIInChI=1S/C16H13NO3S/c1-10-2-4-12(21-10)5-6-14(18)11-3-7-15-13(8-11)17-16(19)9-20-15/h2-8H,9H2,1H3,(H,17,19)/b6-5+
InChIKeyNLTLITCFPUKVJA-AATRIKPKSA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638104
6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468
6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 45286055
6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 8538546
6-(2-methylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463267
2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid
CID 91652400
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638176
(2E,4E)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)hexa-2,4-dienoic acid
CID 116822556
6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638145
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one (CID 7638146) is 6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one is Cc1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)s1.
What is the InChIKey of 6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NLTLITCFPUKVJA-AATRIKPKSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-10-2-4-12(21-10)5-6-14(18)11-3-7-15-13(8-11)17-16(19)9-20-15/h2-8H,9H2,1H3,(H,17,19)/b6-5+.
What are the key properties of 6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 299.35 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7638146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).