tert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate

C22H22Cl2N4O3S — CID 169147927

IUPACtert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCc2c(sc3c(Cl)c(Cl)cc(-c4cncnc4)c23)C1
InChIInChI=1S/C22H22Cl2N4O3S/c1-22(2,3)31-21(30)27-9-17(29)28-5-4-13-16(10-28)32-20-18(13)14(6-15(23)19(20)24)12-7-25-11-26-8-12/h6-8,11H,4-5,9-10H2,1-3H3,(H,27,30)
InChIKeyOPJAQNPDDGBPIL-UHFFFAOYSA-N
MW493.42 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate

tert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate (PubChem CID 169147927) has the molecular formula C22H22Cl2N4O3S and a molecular weight of 493.42 g/mol. Its IUPAC name is tert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate
PubChem CID169147927
Molecular FormulaC22H22Cl2N4O3S
Molecular Weight493.42 g/mol
Exact Mass492.08
IUPAC Nametert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCc2c(sc3c(Cl)c(Cl)cc(-c4cncnc4)c23)C1
InChIInChI=1S/C22H22Cl2N4O3S/c1-22(2,3)31-21(30)27-9-17(29)28-5-4-13-16(10-28)32-20-18(13)14(6-15(23)19(20)24)12-7-25-11-26-8-12/h6-8,11H,4-5,9-10H2,1-3H3,(H,27,30)
InChIKeyOPJAQNPDDGBPIL-UHFFFAOYSA-N
XLogP5.07
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate (CID 169147927) is tert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCc2c(sc3c(Cl)c(Cl)cc(-c4cncnc4)c23)C1.
What is the InChIKey of tert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate?
The InChIKey is OPJAQNPDDGBPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3S/c1-22(2,3)31-21(30)27-9-17(29)28-5-4-13-16(10-28)32-20-18(13)14(6-15(23)19(20)24)12-7-25-11-26-8-12/h6-8,11H,4-5,9-10H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate has a molecular weight of 493.42 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(7,8-dichloro-5-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 169147927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).