methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate

C39H38ClN5O4S2 — CID 87957776

IUPACmethyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate
SMILESCOC(=O)CCCCc1nc(Cl)c2c(n1)sc1ccccc12.COC(=O)CCCCc1nc(NCc2ccccc2)c2c(n1)sc1ccccc12
InChIInChI=1S/C23H23N3O2S.C16H15ClN2O2S/c1-28-20(27)14-8-7-13-19-25-22(24-15-16-9-3-2-4-10-16)21-17-11-5-6-12-18(17)29-23(21)26-19;1-21-13(20)9-5-4-8-12-18-15(17)14-10-6-2-3-7-11(10)22-16(14)19-12/h2-6,9-12H,7-8,13-15H2,1H3,(H,24,25,26);2-3,6-7H,4-5,8-9H2,1H3
InChIKeyLFMPJYKLKRTVOI-UHFFFAOYSA-N
MW740.35 g/mol
LogP9.73
Rot. Bonds13

About methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate

methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate (PubChem CID 87957776) has the molecular formula C39H38ClN5O4S2 and a molecular weight of 740.35 g/mol. Its IUPAC name is methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate
PubChem CID87957776
Molecular FormulaC39H38ClN5O4S2
Molecular Weight740.35 g/mol
Exact Mass739.21
IUPAC Namemethyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate
SMILESCOC(=O)CCCCc1nc(Cl)c2c(n1)sc1ccccc12.COC(=O)CCCCc1nc(NCc2ccccc2)c2c(n1)sc1ccccc12
InChIInChI=1S/C23H23N3O2S.C16H15ClN2O2S/c1-28-20(27)14-8-7-13-19-25-22(24-15-16-9-3-2-4-10-16)21-17-11-5-6-12-18(17)29-23(21)26-19;1-21-13(20)9-5-4-8-12-18-15(17)14-10-6-2-3-7-11(10)22-16(14)19-12/h2-6,9-12H,7-8,13-15H2,1H3,(H,24,25,26);2-3,6-7H,4-5,8-9H2,1H3
InChIKeyLFMPJYKLKRTVOI-UHFFFAOYSA-N
XLogP9.73
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.35
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate?
The IUPAC name of methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate (CID 87957776) is methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate.
What is the SMILES notation for methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate?
The canonical SMILES for methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate is COC(=O)CCCCc1nc(Cl)c2c(n1)sc1ccccc12.COC(=O)CCCCc1nc(NCc2ccccc2)c2c(n1)sc1ccccc12.
What is the InChIKey of methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate?
The InChIKey is LFMPJYKLKRTVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S.C16H15ClN2O2S/c1-28-20(27)14-8-7-13-19-25-22(24-15-16-9-3-2-4-10-16)21-17-11-5-6-12-18(17)29-23(21)26-19;1-21-13(20)9-5-4-8-12-18-15(17)14-10-6-2-3-7-11(10)22-16(14)19-12/h2-6,9-12H,7-8,13-15H2,1H3,(H,24,25,26);2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate?
methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate has a molecular weight of 740.35 g/mol, XLogP of 9.73, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate is sourced from PubChem (CID 87957776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).