[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate

C23H24N8O3S — CID 121408376

IUPAC[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate
SMILESO=C(NCCN1CCNC1=O)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C23H24N8O3S/c32-22-24-5-7-31(22)8-6-25-23(33)34-15-2-3-16-18(10-15)35-21-19(16)20(26-12-27-21)29-14-1-4-17-13(9-14)11-28-30-17/h1,4,9,11-12,15H,2-3,5-8,10H2,(H,24,32)(H,25,33)(H,28,30)(H,26,27,29)
InChIKeyFJHVNIJEMYQEQK-UHFFFAOYSA-N
MW492.57 g/mol
LogP2.92
Rot. Bonds6

About [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate (PubChem CID 121408376) has the molecular formula C23H24N8O3S and a molecular weight of 492.57 g/mol. Its IUPAC name is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Name[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate
PubChem CID121408376
Molecular FormulaC23H24N8O3S
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Name[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate
SMILESO=C(NCCN1CCNC1=O)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C23H24N8O3S/c32-22-24-5-7-31(22)8-6-25-23(33)34-15-2-3-16-18(10-15)35-21-19(16)20(26-12-27-21)29-14-1-4-17-13(9-14)11-28-30-17/h1,4,9,11-12,15H,2-3,5-8,10H2,(H,24,32)(H,25,33)(H,28,30)(H,26,27,29)
InChIKeyFJHVNIJEMYQEQK-UHFFFAOYSA-N
XLogP2.92
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate with MolForge

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Related Compounds

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 121408476
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate
CID 121408498
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-benzylcarbamate
CID 121408413
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate
CID 121408426
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(4-fluorophenyl)propan-2-yl]carbamate
CID 121408469
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate
CID 121408454
(7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118096029
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate
CID 121408398
(4-hydroxypiperidin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 72695840
methyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate
CID 118096123
ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate
CID 118096054
N-[2-(dimethylamino)ethyl]-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695337

Frequently Asked Questions

What is the IUPAC name of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate?
The IUPAC name of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate (CID 121408376) is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate.
What is the SMILES notation for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate?
The canonical SMILES for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate is O=C(NCCN1CCNC1=O)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1.
What is the InChIKey of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate?
The InChIKey is FJHVNIJEMYQEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O3S/c32-22-24-5-7-31(22)8-6-25-23(33)34-15-2-3-16-18(10-15)35-21-19(16)20(26-12-27-21)29-14-1-4-17-13(9-14)11-28-30-17/h1,4,9,11-12,15H,2-3,5-8,10H2,(H,24,32)(H,25,33)(H,28,30)(H,26,27,29).
What are the key properties of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate?
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate has a molecular weight of 492.57 g/mol, XLogP of 2.92, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate is sourced from PubChem (CID 121408376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).