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

C19H18N4O3S — CID 27922917

IUPAC(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate
SMILESNC(=O)c1ccc(C(=O)OCc2nc(N)c3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C19H18N4O3S/c20-16-15-12-3-1-2-4-13(12)27-18(15)23-14(22-16)9-26-19(25)11-7-5-10(6-8-11)17(21)24/h5-8H,1-4,9H2,(H2,21,24)(H2,20,22,23)
InChIKeyVTSXNNSQDMDHQE-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.61
Rot. Bonds4

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

(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate (PubChem CID 27922917) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate.

Molecular Properties

Compound Name(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate
PubChem CID27922917
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate
SMILESNC(=O)c1ccc(C(=O)OCc2nc(N)c3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C19H18N4O3S/c20-16-15-12-3-1-2-4-13(12)27-18(15)23-14(22-16)9-26-19(25)11-7-5-10(6-8-11)17(21)24/h5-8H,1-4,9H2,(H2,21,24)(H2,20,22,23)
InChIKeyVTSXNNSQDMDHQE-UHFFFAOYSA-N
XLogP2.61
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-hydroxybenzoate
CID 25315948
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 35433087
4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide
CID 86969672
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-methyl-6-nitrobenzoate
CID 33356242
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-(ethylsulfamoyl)benzoate
CID 30137212
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 24530635
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 42577053
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 46658144
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate
CID 27925429
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 24557489
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-[(2-phenylacetyl)amino]propanoate
CID 46696055
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 18208204

Frequently Asked Questions

What is the IUPAC name of (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate?
The IUPAC name of (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate (CID 27922917) is (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate.
What is the SMILES notation for (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate?
The canonical SMILES for (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate is NC(=O)c1ccc(C(=O)OCc2nc(N)c3c4c(sc3n2)CCCC4)cc1.
What is the InChIKey of (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate?
The InChIKey is VTSXNNSQDMDHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c20-16-15-12-3-1-2-4-13(12)27-18(15)23-14(22-16)9-26-19(25)11-7-5-10(6-8-11)17(21)24/h5-8H,1-4,9H2,(H2,21,24)(H2,20,22,23).
What are the key properties of (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate?
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate has a molecular weight of 382.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate is sourced from PubChem (CID 27922917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).