tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate

C27H32FN5O4S — CID 153402384

IUPACtert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate
SMILESCc1ccc2c(N)c(C(=O)NC3COc4cc(N5CCN(C(=O)OC(C)(C)C)CC5)cc(F)c4C3)sc2n1
InChIInChI=1S/C27H32FN5O4S/c1-15-5-6-18-22(29)23(38-25(18)30-15)24(34)31-16-11-19-20(28)12-17(13-21(19)36-14-16)32-7-9-33(10-8-32)26(35)37-27(2,3)4/h5-6,12-13,16H,7-11,14,29H2,1-4H3,(H,31,34)
InChIKeyLPTCTUCFPCCNLA-UHFFFAOYSA-N
MW541.65 g/mol
LogP4.12
Rot. Bonds3

About tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate (PubChem CID 153402384) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate
PubChem CID153402384
Molecular FormulaC27H32FN5O4S
Molecular Weight541.65 g/mol
Exact Mass541.22
IUPAC Nametert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate
SMILESCc1ccc2c(N)c(C(=O)NC3COc4cc(N5CCN(C(=O)OC(C)(C)C)CC5)cc(F)c4C3)sc2n1
InChIInChI=1S/C27H32FN5O4S/c1-15-5-6-18-22(29)23(38-25(18)30-15)24(34)31-16-11-19-20(28)12-17(13-21(19)36-14-16)32-7-9-33(10-8-32)26(35)37-27(2,3)4/h5-6,12-13,16H,7-11,14,29H2,1-4H3,(H,31,34)
InChIKeyLPTCTUCFPCCNLA-UHFFFAOYSA-N
XLogP4.12
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

3-amino-N-(3-ethoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1004107
3-amino-6-benzyl-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 16008925
3-amino-6-benzyl-N-(3-methoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 20866562
3-amino-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 90645290
3-amino-6-(difluoromethoxy)-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 141734491
3-amino-6-methoxy-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 141734503
3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide
CID 153311018
3-amino-6-ethoxy-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 153311104
3-amino-N-[2-(2-methoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155556612
3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide
CID 155564119
3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide
CID 155567524
CID 155277574
CID 155277574

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate (CID 153402384) is tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate is Cc1ccc2c(N)c(C(=O)NC3COc4cc(N5CCN(C(=O)OC(C)(C)C)CC5)cc(F)c4C3)sc2n1.
What is the InChIKey of tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate?
The InChIKey is LPTCTUCFPCCNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-15-5-6-18-22(29)23(38-25(18)30-15)24(34)31-16-11-19-20(28)12-17(13-21(19)36-14-16)32-7-9-33(10-8-32)26(35)37-27(2,3)4/h5-6,12-13,16H,7-11,14,29H2,1-4H3,(H,31,34).
What are the key properties of tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 153402384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).