(2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H17ClN2O3S — CID 8946583

IUPAC(2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)/C=C/c2sc3ccccc3c2Cl)c2ccccc2O1
InChIInChI=1S/C21H17ClN2O3S/c1-23-21(26)16-12-24(14-7-3-4-8-15(14)27-16)19(25)11-10-18-20(22)13-6-2-5-9-17(13)28-18/h2-11,16H,12H2,1H3,(H,23,26)/b11-10+/t16-/m1/s1
InChIKeyCIIZPILNCJVGKV-SIFUEBAJSA-N
MW412.90 g/mol
LogP4.11
Rot. Bonds3

About (2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8946583) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is (2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8946583
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name(2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)/C=C/c2sc3ccccc3c2Cl)c2ccccc2O1
InChIInChI=1S/C21H17ClN2O3S/c1-23-21(26)16-12-24(14-7-3-4-8-15(14)27-16)19(25)11-10-18-20(22)13-6-2-5-9-17(13)28-18/h2-11,16H,12H2,1H3,(H,23,26)/b11-10+/t16-/m1/s1
InChIKeyCIIZPILNCJVGKV-SIFUEBAJSA-N
XLogP4.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.11
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

(2S)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945237
(2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946255
4-(2,2-diphenylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616396
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946204
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
(2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945998
(2S)-4-(2-benzamidoacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945193
(2R)-4-(2-cyclopentylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945354
(2R)-4-(4-tert-butylbenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945213
(2R)-4-[(E)-3-(furan-2-yl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101383
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721445

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8946583) is (2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(C(=O)/C=C/c2sc3ccccc3c2Cl)c2ccccc2O1.
What is the InChIKey of (2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CIIZPILNCJVGKV-SIFUEBAJSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-23-21(26)16-12-24(14-7-3-4-8-15(14)27-16)19(25)11-10-18-20(22)13-6-2-5-9-17(13)28-18/h2-11,16H,12H2,1H3,(H,23,26)/b11-10+/t16-/m1/s1.
What are the key properties of (2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8946583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).