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

C22H23N3O4S — CID 18378934

IUPACmethyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate
SMILESCOC(=O)CCc1nc(NCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H23N3O4S/c1-27-19(26)9-8-18-24-21(20-14-4-2-3-5-17(14)30-22(20)25-18)23-11-13-6-7-15-16(10-13)29-12-28-15/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,23,24,25)
InChIKeyABSCSVDLTNLSNA-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.02
Rot. Bonds6

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

methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate (PubChem CID 18378934) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate
PubChem CID18378934
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Namemethyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate
SMILESCOC(=O)CCc1nc(NCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H23N3O4S/c1-27-19(26)9-8-18-24-21(20-14-4-2-3-5-17(14)30-22(20)25-18)23-11-13-6-7-15-16(10-13)29-12-28-15/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,23,24,25)
InChIKeyABSCSVDLTNLSNA-UHFFFAOYSA-N
XLogP4.02
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid
CID 18378857
methyl 7-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]heptanoate
CID 142662024
methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate
CID 5048252
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal
CID 91807032
2-[[4-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid
CID 23497404
4-[4-(1,3-benzodioxol-5-ylmethylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid;hydrochloride
CID 172761752
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
ethyl 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289817
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile
CID 15432463
1-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-(2-hydroxypropyl)amino]propan-2-ol
CID 10185622
ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 6615599
5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
CID 10157760

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate?
The IUPAC name of methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate (CID 18378934) is methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate is COC(=O)CCc1nc(NCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3.
What is the InChIKey of methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate?
The InChIKey is ABSCSVDLTNLSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-27-19(26)9-8-18-24-21(20-14-4-2-3-5-17(14)30-22(20)25-18)23-11-13-6-7-15-16(10-13)29-12-28-15/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,23,24,25).
What are the key properties of methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate?
methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate has a molecular weight of 425.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate is sourced from PubChem (CID 18378934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).