(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one

C18H15ClN4O3S — CID 39340751

IUPAC(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](Sc1nnnn1-c1ccc(Cl)cc1)C2
InChIInChI=1S/C18H15ClN4O3S/c1-25-14-7-10-8-16(17(24)13(10)9-15(14)26-2)27-18-20-21-22-23(18)12-5-3-11(19)4-6-12/h3-7,9,16H,8H2,1-2H3/t16-/m1/s1
InChIKeyTUOFNAVCCOZAIT-MRXNPFEDSA-N
MW402.86 g/mol
LogP3.23
Rot. Bonds5

About (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one

(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 39340751) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID39340751
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC Name(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](Sc1nnnn1-c1ccc(Cl)cc1)C2
InChIInChI=1S/C18H15ClN4O3S/c1-25-14-7-10-8-16(17(24)13(10)9-15(14)26-2)27-18-20-21-22-23(18)12-5-3-11(19)4-6-12/h3-7,9,16H,8H2,1-2H3/t16-/m1/s1
InChIKeyTUOFNAVCCOZAIT-MRXNPFEDSA-N
XLogP3.23
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylcyclopentan-1-one
CID 2678514
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42651827
(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 39340530
(3R)-3-hexadecyl-1-[(2S)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione
CID 98214080
(3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione
CID 98214078
(2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one
CID 39311053
3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
CID 3491678
2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 42654897
4-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 4793112
1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one
CID 16536101
(2R)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 39313037

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 39340751) is (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)[C@H](Sc1nnnn1-c1ccc(Cl)cc1)C2.
What is the InChIKey of (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is TUOFNAVCCOZAIT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c1-25-14-7-10-8-16(17(24)13(10)9-15(14)26-2)27-18-20-21-22-23(18)12-5-3-11(19)4-6-12/h3-7,9,16H,8H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one?
(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 402.86 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 39340751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).