tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate

C19H23FN4O2S2 — CID 175765197

IUPACtert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(SC)nc(SC)c12
InChIInChI=1S/C19H23FN4O2S2/c1-7-24(18(25)26-19(2,3)4)12-9-10(20)8-11-13-15(21-14(11)12)22-17(28-6)23-16(13)27-5/h8-9H,7H2,1-6H3,(H,21,22,23)
InChIKeyKTEXVLXZNPKDOB-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.46
Rot. Bonds4

About tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate

tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate (PubChem CID 175765197) has the molecular formula C19H23FN4O2S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
PubChem CID175765197
Molecular FormulaC19H23FN4O2S2
Molecular Weight422.55 g/mol
Exact Mass422.12
IUPAC Nametert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(SC)nc(SC)c12
InChIInChI=1S/C19H23FN4O2S2/c1-7-24(18(25)26-19(2,3)4)12-9-10(20)8-11-13-15(21-14(11)12)22-17(28-6)23-16(13)27-5/h8-9H,7H2,1-6H3,(H,21,22,23)
InChIKeyKTEXVLXZNPKDOB-UHFFFAOYSA-N
XLogP5.46
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate (CID 175765197) is tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate is CCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(SC)nc(SC)c12.
What is the InChIKey of tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate?
The InChIKey is KTEXVLXZNPKDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2S2/c1-7-24(18(25)26-19(2,3)4)12-9-10(20)8-11-13-15(21-14(11)12)22-17(28-6)23-16(13)27-5/h8-9H,7H2,1-6H3,(H,21,22,23).
What are the key properties of tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate?
tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate has a molecular weight of 422.55 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate is sourced from PubChem (CID 175765197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).