methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride

C18H18ClN3O2S — CID 2791287

IUPACmethyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1.Cl
InChIInChI=1S/C18H17N3O2S.ClH/c1-23-18(22)11-6-8-12(9-7-11)21-16-15-13-4-2-3-5-14(13)24-17(15)20-10-19-16;/h6-10H,2-5H2,1H3,(H,19,20,21);1H
InChIKeyVNJSNBCVFSFRFF-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.52
Rot. Bonds3

About methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride

methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride (PubChem CID 2791287) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
PubChem CID2791287
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Namemethyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1.Cl
InChIInChI=1S/C18H17N3O2S.ClH/c1-23-18(22)11-6-8-12(9-7-11)21-16-15-13-4-2-3-5-14(13)24-17(15)20-10-19-16;/h6-10H,2-5H2,1H3,(H,19,20,21);1H
InChIKeyVNJSNBCVFSFRFF-UHFFFAOYSA-N
XLogP4.52
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride with MolForge

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Related Compounds

methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
CID 3856017
N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide
CID 2456543
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
N-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 951473
N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635683
N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133398081
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2566261
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea
CID 21011549
2-methylpropyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 3621897
4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
CID 10569093

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride?
The IUPAC name of methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride (CID 2791287) is methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride.
What is the SMILES notation for methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride?
The canonical SMILES for methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride is COC(=O)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1.Cl.
What is the InChIKey of methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride?
The InChIKey is VNJSNBCVFSFRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S.ClH/c1-23-18(22)11-6-8-12(9-7-11)21-16-15-13-4-2-3-5-14(13)24-17(15)20-10-19-16;/h6-10H,2-5H2,1H3,(H,19,20,21);1H.
What are the key properties of methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride?
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride has a molecular weight of 375.88 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride is sourced from PubChem (CID 2791287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).