ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate

C14H16ClN3O2S — CID 123876360

IUPACethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate
SMILESCCOC(=O)CNC1CCc2c(sc3ncnc(Cl)c23)C1
InChIInChI=1S/C14H16ClN3O2S/c1-2-20-11(19)6-16-8-3-4-9-10(5-8)21-14-12(9)13(15)17-7-18-14/h7-8,16H,2-6H2,1H3
InChIKeyOZHZMXCKNHVSMP-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.35
Rot. Bonds4

About ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate

ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate (PubChem CID 123876360) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate
PubChem CID123876360
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Nameethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate
SMILESCCOC(=O)CNC1CCc2c(sc3ncnc(Cl)c23)C1
InChIInChI=1S/C14H16ClN3O2S/c1-2-20-11(19)6-16-8-3-4-9-10(5-8)21-14-12(9)13(15)17-7-18-14/h7-8,16H,2-6H2,1H3
InChIKeyOZHZMXCKNHVSMP-UHFFFAOYSA-N
XLogP2.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate with MolForge

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Related Compounds

2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-N,N-dimethylacetamide
CID 123561616
3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-1,1-dimethylurea
CID 123275053
(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-ethoxymethanol
CID 163440877
1-[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propan-2-ol
CID 163550788
ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate
CID 117275160
ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 159366145
N-tert-butyl-4-chloro-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015364
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate
CID 86604626
ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate
CID 8565632
ethyl 2-[4-(3,4-dimethylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]acetate
CID 123356530
methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 122607734

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate?
The IUPAC name of ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate (CID 123876360) is ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate is CCOC(=O)CNC1CCc2c(sc3ncnc(Cl)c23)C1.
What is the InChIKey of ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate?
The InChIKey is OZHZMXCKNHVSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-2-20-11(19)6-16-8-3-4-9-10(5-8)21-14-12(9)13(15)17-7-18-14/h7-8,16H,2-6H2,1H3.
What are the key properties of ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate?
ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate has a molecular weight of 325.82 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate is sourced from PubChem (CID 123876360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).