2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one

C17H18ClNO3S2 — CID 3868058

IUPAC2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one
SMILESCOc1cccc(CN2C(=O)CCSC2c2ccc(Cl)s2)c1OC
InChIInChI=1S/C17H18ClNO3S2/c1-21-12-5-3-4-11(16(12)22-2)10-19-15(20)8-9-23-17(19)13-6-7-14(18)24-13/h3-7,17H,8-10H2,1-2H3
InChIKeyCJUUTJNYAXERFO-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.58
Rot. Bonds5

About 2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one

2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one (PubChem CID 3868058) has the molecular formula C17H18ClNO3S2 and a molecular weight of 383.92 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one
PubChem CID3868058
Molecular FormulaC17H18ClNO3S2
Molecular Weight383.92 g/mol
Exact Mass383.04
IUPAC Name2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one
SMILESCOc1cccc(CN2C(=O)CCSC2c2ccc(Cl)s2)c1OC
InChIInChI=1S/C17H18ClNO3S2/c1-21-12-5-3-4-11(16(12)22-2)10-19-15(20)8-9-23-17(19)13-6-7-14(18)24-13/h3-7,17H,8-10H2,1-2H3
InChIKeyCJUUTJNYAXERFO-UHFFFAOYSA-N
XLogP4.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one
CID 5010150
2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3855421
3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazolidin-4-one
CID 3313737
3-[(2,3-dimethoxyphenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 3862186
2-(5-chlorothiophen-2-yl)-3-[(2,5-difluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 3741521
2-(2,6-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3393859
3-(2-methoxyethyl)-2-(2,3,4-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3505404
3-(pyridin-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3775353
2-(2-fluoro-6-methoxyphenyl)-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
CID 87150934
3-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3303570
3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3729421
2-(5-methylthiophen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 3836410

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one (CID 3868058) is 2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one is COc1cccc(CN2C(=O)CCSC2c2ccc(Cl)s2)c1OC.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one?
The InChIKey is CJUUTJNYAXERFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S2/c1-21-12-5-3-4-11(16(12)22-2)10-19-15(20)8-9-23-17(19)13-6-7-14(18)24-13/h3-7,17H,8-10H2,1-2H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one?
2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one has a molecular weight of 383.92 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one is sourced from PubChem (CID 3868058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).