2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C14H16ClN3S — CID 82065569

IUPAC2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1nc(N2CCCC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C14H16ClN3S/c15-14-16-12(18-7-3-4-8-18)11-9-5-1-2-6-10(9)19-13(11)17-14/h1-8H2
InChIKeyHTEZRBZZWCYBCT-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.82
Rot. Bonds1

About 2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 82065569) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID82065569
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1nc(N2CCCC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C14H16ClN3S/c15-14-16-12(18-7-3-4-8-18)11-9-5-1-2-6-10(9)19-13(11)17-14/h1-8H2
InChIKeyHTEZRBZZWCYBCT-UHFFFAOYSA-N
XLogP3.82
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-chloro-12-pyrrolidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 82065723
12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 93213889
10-chloro-12-piperidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 82065738
2-chloro-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 46228417
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882
1-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 82066538
4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine
CID 82065571
5-propan-2-yl-3-pyrrolidin-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 24716007
1-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
CID 82065732
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
4-[(12-pyrrolidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)methyl]morpholin-4-ium
CID 2686201
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 82065569) is 2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Clc1nc(N2CCCC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is HTEZRBZZWCYBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c15-14-16-12(18-7-3-4-8-18)11-9-5-1-2-6-10(9)19-13(11)17-14/h1-8H2.
What are the key properties of 2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 293.82 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 82065569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).