benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one

C20H18ClN3O3S — CID 144771480

IUPACbenzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C(=O)C1CCc2c(sc3ncnc(Cl)c23)C1.c1ccccc1
InChIInChI=1S/C14H12ClN3O3S.C6H6/c15-11-10-8-2-1-7(13(19)18-3-4-21-14(18)20)5-9(8)22-12(10)17-6-16-11;1-2-4-6-5-3-1/h6-7H,1-5H2;1-6H
InChIKeyWBEOTMYXSDDUNY-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.11
Rot. Bonds1

About benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one

benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one (PubChem CID 144771480) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Namebenzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one
PubChem CID144771480
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Namebenzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C(=O)C1CCc2c(sc3ncnc(Cl)c23)C1.c1ccccc1
InChIInChI=1S/C14H12ClN3O3S.C6H6/c15-11-10-8-2-1-7(13(19)18-3-4-21-14(18)20)5-9(8)22-12(10)17-6-16-11;1-2-4-6-5-3-1/h6-7H,1-5H2;1-6H
InChIKeyWBEOTMYXSDDUNY-UHFFFAOYSA-N
XLogP4.11
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-4-chloro-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015364
4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde
CID 144676010
(7S)-4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 135240134
3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-1,1-dimethylurea
CID 123275053
[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol
CID 144847614
4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 159342571
2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-N,N-dimethylacetamide
CID 123561616
1-[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propan-2-ol
CID 163550788
methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 122607734
ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate
CID 123876360
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
3-[(1R)-3-methylidenecycloheptanecarbonyl]-1,3-oxazolidin-2-one
CID 135006980

Frequently Asked Questions

What is the IUPAC name of benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one?
The IUPAC name of benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one (CID 144771480) is benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one?
The canonical SMILES for benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one is O=C1OCCN1C(=O)C1CCc2c(sc3ncnc(Cl)c23)C1.c1ccccc1.
What is the InChIKey of benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one?
The InChIKey is WBEOTMYXSDDUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3S.C6H6/c15-11-10-8-2-1-7(13(19)18-3-4-21-14(18)20)5-9(8)22-12(10)17-6-16-11;1-2-4-6-5-3-1/h6-7H,1-5H2;1-6H.
What are the key properties of benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one?
benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one has a molecular weight of 415.90 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 144771480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).