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

C27H30N4O2S2 — CID 23801376

IUPAC3-amino-6-tert-butyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCCOc1ccc(-c2csc(NC(=O)c3sc4nc5c(cc4c3N)CC(C(C)(C)C)CC5)n2)cc1
InChIInChI=1S/C27H30N4O2S2/c1-5-33-18-9-6-15(7-10-18)21-14-34-26(30-21)31-24(32)23-22(28)19-13-16-12-17(27(2,3)4)8-11-20(16)29-25(19)35-23/h6-7,9-10,13-14,17H,5,8,11-12,28H2,1-4H3,(H,30,31,32)
InChIKeyQQAVNBXDNOJLCM-UHFFFAOYSA-N
MW506.70 g/mol
LogP6.80
Rot. Bonds5

About 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

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 (PubChem CID 23801376) has the molecular formula C27H30N4O2S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-amino-6-tert-butyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID23801376
Molecular FormulaC27H30N4O2S2
Molecular Weight506.70 g/mol
Exact Mass506.18
IUPAC Name3-amino-6-tert-butyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCCOc1ccc(-c2csc(NC(=O)c3sc4nc5c(cc4c3N)CC(C(C)(C)C)CC5)n2)cc1
InChIInChI=1S/C27H30N4O2S2/c1-5-33-18-9-6-15(7-10-18)21-14-34-26(30-21)31-24(32)23-22(28)19-13-16-12-17(27(2,3)4)8-11-20(16)29-25(19)35-23/h6-7,9-10,13-14,17H,5,8,11-12,28H2,1-4H3,(H,30,31,32)
InChIKeyQQAVNBXDNOJLCM-UHFFFAOYSA-N
XLogP6.80
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23830170
(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-ethoxyphenyl)methanone
CID 23859661
3-amino-6-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23772164
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
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-(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-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
6-amino-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23942320
3-amino-N-(3,5-dimethoxyphenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23774924

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(-c2csc(NC(=O)c3sc4nc5c(cc4c3N)CC(C(C)(C)C)CC5)n2)cc1.
What is the InChIKey of 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?
The InChIKey is QQAVNBXDNOJLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S2/c1-5-33-18-9-6-15(7-10-18)21-14-34-26(30-21)31-24(32)23-22(28)19-13-16-12-17(27(2,3)4)8-11-20(16)29-25(19)35-23/h6-7,9-10,13-14,17H,5,8,11-12,28H2,1-4H3,(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 506.70 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23801376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).