3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H12ClIN2O2S2 — CID 17334035

IUPAC3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(c1cc(I)ccc1Cl)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C17H12ClIN2O2S2/c18-11-6-5-8(19)7-10(11)15(22)21-16(23)13-9-3-1-2-4-12(9)25-14(13)20-17(21)24/h5-7H,1-4H2,(H,20,24)
InChIKeySZKWRXZDMSMBFH-UHFFFAOYSA-N
MW502.79 g/mol
LogP4.95
Rot. Bonds1

About 3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 17334035) has the molecular formula C17H12ClIN2O2S2 and a molecular weight of 502.79 g/mol. Its IUPAC name is 3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID17334035
Molecular FormulaC17H12ClIN2O2S2
Molecular Weight502.79 g/mol
Exact Mass501.91
IUPAC Name3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(c1cc(I)ccc1Cl)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C17H12ClIN2O2S2/c18-11-6-5-8(19)7-10(11)15(22)21-16(23)13-9-3-1-2-4-12(9)25-14(13)20-17(21)24/h5-7H,1-4H2,(H,20,24)
InChIKeySZKWRXZDMSMBFH-UHFFFAOYSA-N
XLogP4.95
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.79
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 17334035) is 3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(c1cc(I)ccc1Cl)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SZKWRXZDMSMBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClIN2O2S2/c18-11-6-5-8(19)7-10(11)15(22)21-16(23)13-9-3-1-2-4-12(9)25-14(13)20-17(21)24/h5-7H,1-4H2,(H,20,24).
What are the key properties of 3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 502.79 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17334035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).