(E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide

C21H21N3O3S — CID 2308075

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ncnc3sc4c(c23)CCCC4)cc1OC
InChIInChI=1S/C21H21N3O3S/c1-26-15-9-7-13(11-16(15)27-2)8-10-18(25)24-20-19-14-5-3-4-6-17(14)28-21(19)23-12-22-20/h7-12H,3-6H2,1-2H3,(H,22,23,24,25)/b10-8+
InChIKeyQYWJLGJKAIGSHM-CSKARUKUSA-N
MW395.48 g/mol
LogP4.24
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide (PubChem CID 2308075) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide
PubChem CID2308075
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ncnc3sc4c(c23)CCCC4)cc1OC
InChIInChI=1S/C21H21N3O3S/c1-26-15-9-7-13(11-16(15)27-2)8-10-18(25)24-20-19-14-5-3-4-6-17(14)28-21(19)23-12-22-20/h7-12H,3-6H2,1-2H3,(H,22,23,24,25)/b10-8+
InChIKeyQYWJLGJKAIGSHM-CSKARUKUSA-N
XLogP4.24
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide
CID 3946042
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1183653
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220585
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6299348
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3649259
methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
CID 3856017
3-(4-ethoxy-3-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3350195
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1069075
2-bromo-6-methoxy-4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 3135530
methyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19172164
ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3442024

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide (CID 2308075) is (E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ncnc3sc4c(c23)CCCC4)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide?
The InChIKey is QYWJLGJKAIGSHM-CSKARUKUSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-26-15-9-7-13(11-16(15)27-2)8-10-18(25)24-20-19-14-5-3-4-6-17(14)28-21(19)23-12-22-20/h7-12H,3-6H2,1-2H3,(H,22,23,24,25)/b10-8+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide has a molecular weight of 395.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)prop-2-enamide is sourced from PubChem (CID 2308075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).