(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C24H28N6O4S — CID 118096311

IUPAC(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(CCO)CCO)C3
InChIInChI=1S/C24H28N6O4S/c1-2-34-19-11-17-15(12-27-29-17)9-18(19)28-22-21-16-4-3-14(24(33)30(5-7-31)6-8-32)10-20(16)35-23(21)26-13-25-22/h9,11-14,31-32H,2-8,10H2,1H3,(H,27,29)(H,25,26,28)/t14-/m0/s1
InChIKeyPYNUTMWUBUAUIN-AWEZNQCLSA-N
MW496.59 g/mol
LogP2.63
Rot. Bonds9

About (7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118096311) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is (7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID118096311
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Name(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(CCO)CCO)C3
InChIInChI=1S/C24H28N6O4S/c1-2-34-19-11-17-15(12-27-29-17)9-18(19)28-22-21-16-4-3-14(24(33)30(5-7-31)6-8-32)10-20(16)35-23(21)26-13-25-22/h9,11-14,31-32H,2-8,10H2,1H3,(H,27,29)(H,25,26,28)/t14-/m0/s1
InChIKeyPYNUTMWUBUAUIN-AWEZNQCLSA-N
XLogP2.63
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

N-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015375
(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118095902
(7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118095987
N-cyclopropyl-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90034036
ethyl (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 118104277
[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096262
tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate
CID 140746008
(7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096243
[3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096401
[4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096184
4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015521
[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 118096259

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118096311) is (7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(CCO)CCO)C3.
What is the InChIKey of (7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is PYNUTMWUBUAUIN-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H28N6O4S/c1-2-34-19-11-17-15(12-27-29-17)9-18(19)28-22-21-16-4-3-14(24(33)30(5-7-31)6-8-32)10-20(16)35-23(21)26-13-25-22/h9,11-14,31-32H,2-8,10H2,1H3,(H,27,29)(H,25,26,28)/t14-/m0/s1.
What are the key properties of (7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118096311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).