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

C21H17ClN2O3S — CID 15988452

IUPAC3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3nc(Cl)c4c5c(sc4n3)CC(C)CC5)c(=O)oc12
InChIInChI=1S/C21H17ClN2O3S/c1-10-6-7-12-15(8-10)28-20-16(12)18(22)23-19(24-20)13-9-11-4-3-5-14(26-2)17(11)27-21(13)25/h3-5,9-10H,6-8H2,1-2H3
InChIKeyZWVLUPVKLJUCNJ-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.25
Rot. Bonds2

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

3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-8-methoxychromen-2-one (PubChem CID 15988452) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-8-methoxychromen-2-one
PubChem CID15988452
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3nc(Cl)c4c5c(sc4n3)CC(C)CC5)c(=O)oc12
InChIInChI=1S/C21H17ClN2O3S/c1-10-6-7-12-15(8-10)28-20-16(12)18(22)23-19(24-20)13-9-11-4-3-5-14(26-2)17(11)27-21(13)25/h3-5,9-10H,6-8H2,1-2H3
InChIKeyZWVLUPVKLJUCNJ-UHFFFAOYSA-N
XLogP5.25
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-8-methoxychromen-2-one?
The IUPAC name of 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-8-methoxychromen-2-one (CID 15988452) is 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-8-methoxychromen-2-one.
What is the SMILES notation for 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-8-methoxychromen-2-one?
The canonical SMILES for 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-8-methoxychromen-2-one is COc1cccc2cc(-c3nc(Cl)c4c5c(sc4n3)CC(C)CC5)c(=O)oc12.
What is the InChIKey of 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-8-methoxychromen-2-one?
The InChIKey is ZWVLUPVKLJUCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-10-6-7-12-15(8-10)28-20-16(12)18(22)23-19(24-20)13-9-11-4-3-5-14(26-2)17(11)27-21(13)25/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-8-methoxychromen-2-one?
3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-8-methoxychromen-2-one has a molecular weight of 412.90 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-8-methoxychromen-2-one is sourced from PubChem (CID 15988452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).