N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide

C21H22FN5OS — CID 163287306

IUPACN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide
SMILESCNc1ncc2c(n1)-c1cc(C(=O)N[C@H](CN)Cc3cccc(F)c3)sc1CC2
InChIInChI=1S/C21H22FN5OS/c1-24-21-25-11-13-5-6-17-16(19(13)27-21)9-18(29-17)20(28)26-15(10-23)8-12-3-2-4-14(22)7-12/h2-4,7,9,11,15H,5-6,8,10,23H2,1H3,(H,26,28)(H,24,25,27)/t15-/m0/s1
InChIKeyUWSZYGIWRZYILB-HNNXBMFYSA-N
MW411.51 g/mol
LogP2.78
Rot. Bonds6

About N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide (PubChem CID 163287306) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide
PubChem CID163287306
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide
SMILESCNc1ncc2c(n1)-c1cc(C(=O)N[C@H](CN)Cc3cccc(F)c3)sc1CC2
InChIInChI=1S/C21H22FN5OS/c1-24-21-25-11-13-5-6-17-16(19(13)27-21)9-18(29-17)20(28)26-15(10-23)8-12-3-2-4-14(22)7-12/h2-4,7,9,11,15H,5-6,8,10,23H2,1H3,(H,26,28)(H,24,25,27)/t15-/m0/s1
InChIKeyUWSZYGIWRZYILB-HNNXBMFYSA-N
XLogP2.78
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide (CID 163287306) is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide is CNc1ncc2c(n1)-c1cc(C(=O)N[C@H](CN)Cc3cccc(F)c3)sc1CC2.
What is the InChIKey of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide?
The InChIKey is UWSZYGIWRZYILB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-24-21-25-11-13-5-6-17-16(19(13)27-21)9-18(29-17)20(28)26-15(10-23)8-12-3-2-4-14(22)7-12/h2-4,7,9,11,15H,5-6,8,10,23H2,1H3,(H,26,28)(H,24,25,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide?
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide is sourced from PubChem (CID 163287306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).