ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate

C27H34N4O3S — CID 11847820

IUPACethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc([C@@H](CN)NC(=O)c2cc3cc4c(nc3s2)CCC(C(C)(C)C)C4)c1
InChIInChI=1S/C27H34N4O3S/c1-5-34-26(33)29-20-8-6-7-16(13-20)22(15-28)30-24(32)23-14-18-11-17-12-19(27(2,3)4)9-10-21(17)31-25(18)35-23/h6-8,11,13-14,19,22H,5,9-10,12,15,28H2,1-4H3,(H,29,33)(H,30,32)/t19?,22-/m1/s1
InChIKeyKUVXCHNJTOXYFW-AVKWCDSFSA-N
MW494.66 g/mol
LogP5.45
Rot. Bonds6

About ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate

ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate (PubChem CID 11847820) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate
PubChem CID11847820
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Nameethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc([C@@H](CN)NC(=O)c2cc3cc4c(nc3s2)CCC(C(C)(C)C)C4)c1
InChIInChI=1S/C27H34N4O3S/c1-5-34-26(33)29-20-8-6-7-16(13-20)22(15-28)30-24(32)23-14-18-11-17-12-19(27(2,3)4)9-10-21(17)31-25(18)35-23/h6-8,11,13-14,19,22H,5,9-10,12,15,28H2,1-4H3,(H,29,33)(H,30,32)/t19?,22-/m1/s1
InChIKeyKUVXCHNJTOXYFW-AVKWCDSFSA-N
XLogP5.45
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate (CID 11847820) is ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate is CCOC(=O)Nc1cccc([C@@H](CN)NC(=O)c2cc3cc4c(nc3s2)CCC(C(C)(C)C)C4)c1.
What is the InChIKey of ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate?
The InChIKey is KUVXCHNJTOXYFW-AVKWCDSFSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-5-34-26(33)29-20-8-6-7-16(13-20)22(15-28)30-24(32)23-14-18-11-17-12-19(27(2,3)4)9-10-21(17)31-25(18)35-23/h6-8,11,13-14,19,22H,5,9-10,12,15,28H2,1-4H3,(H,29,33)(H,30,32)/t19?,22-/m1/s1.
What are the key properties of ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate?
ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate has a molecular weight of 494.66 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 11847820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).