2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C22H18N4O2S2 — CID 5049163

IUPAC2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCc1c[nH]c2ccccc12
InChIInChI=1S/C22H18N4O2S2/c23-18(27)12-29-22-25-19-15-6-2-4-8-17(15)30-20(19)21(28)26(22)10-9-13-11-24-16-7-3-1-5-14(13)16/h1-8,11,24H,9-10,12H2,(H2,23,27)
InChIKeyACPDLVZBSVIBEB-UHFFFAOYSA-N
MW434.55 g/mol
LogP3.91
Rot. Bonds6

About 2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 5049163) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID5049163
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC Name2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCc1c[nH]c2ccccc12
InChIInChI=1S/C22H18N4O2S2/c23-18(27)12-29-22-25-19-15-6-2-4-8-17(15)30-20(19)21(28)26(22)10-9-13-11-24-16-7-3-1-5-14(13)16/h1-8,11,24H,9-10,12H2,(H2,23,27)
InChIKeyACPDLVZBSVIBEB-UHFFFAOYSA-N
XLogP3.91
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3627224
2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3503330
2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide
CID 3586874
N-(furan-2-ylmethyl)-2-[[3-(2-hydroxyethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5049164
3-[(2-chlorophenyl)methyl]-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3516966
N-(2-chlorophenyl)-2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2134868
N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3513990
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(1H-indol-3-yl)acetamide
CID 39023747
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501486
N-(2-methoxyphenyl)-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3505516
N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3634812
6-hydroxy-1,3-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-dione
CID 90716219

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 5049163) is 2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is ACPDLVZBSVIBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c23-18(27)12-29-22-25-19-15-6-2-4-8-17(15)30-20(19)21(28)26(22)10-9-13-11-24-16-7-3-1-5-14(13)16/h1-8,11,24H,9-10,12H2,(H2,23,27).
What are the key properties of 2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 434.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5049163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).