ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate

C23H28N4O3S2 — CID 4245485

IUPACethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1cnc(NC(=O)c2sc3nc4c(cc3c2N)CC(C(C)(C)C)CC4)s1
InChIInChI=1S/C23H28N4O3S2/c1-5-30-17(28)10-14-11-25-22(31-14)27-20(29)19-18(24)15-9-12-8-13(23(2,3)4)6-7-16(12)26-21(15)32-19/h9,11,13H,5-8,10,24H2,1-4H3,(H,25,27,29)
InChIKeyJFTCFSQAYOVCTN-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.84
Rot. Bonds5

About ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate

ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate (PubChem CID 4245485) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate
PubChem CID4245485
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Nameethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1cnc(NC(=O)c2sc3nc4c(cc3c2N)CC(C(C)(C)C)CC4)s1
InChIInChI=1S/C23H28N4O3S2/c1-5-30-17(28)10-14-11-25-22(31-14)27-20(29)19-18(24)15-9-12-8-13(23(2,3)4)6-7-16(12)26-21(15)32-19/h9,11,13H,5-8,10,24H2,1-4H3,(H,25,27,29)
InChIKeyJFTCFSQAYOVCTN-UHFFFAOYSA-N
XLogP4.84
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate with MolForge

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Related Compounds

ethyl (6R)-3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 839012
3-amino-6-tert-butyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23801376
3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23745662
3-amino-6-tert-butyl-N-(2,3-dimethylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23774829
3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23832695
(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-ethoxyphenyl)methanone
CID 23859661
3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23774924
ethyl 2-[2-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate
CID 23972899
3-amino-N-(2,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23832789
3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23916897
3-amino-N-(2-bromo-4,6-difluorophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23916986
3-amino-6-tert-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23888923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate (CID 4245485) is ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate is CCOC(=O)Cc1cnc(NC(=O)c2sc3nc4c(cc3c2N)CC(C(C)(C)C)CC4)s1.
What is the InChIKey of ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate?
The InChIKey is JFTCFSQAYOVCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-5-30-17(28)10-14-11-25-22(31-14)27-20(29)19-18(24)15-9-12-8-13(23(2,3)4)6-7-16(12)26-21(15)32-19/h9,11,13H,5-8,10,24H2,1-4H3,(H,25,27,29).
What are the key properties of ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate?
ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate has a molecular weight of 472.64 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 4245485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).