6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one

C20H17ClN4OS — CID 118956109

IUPAC6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one
SMILESCc1cscc1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)cnc3[nH]c2=O)c1
InChIInChI=1S/C20H17ClN4OS/c1-11-9-27-10-17(11)13-3-4-22-18(7-13)24-12(2)16-6-14-5-15(21)8-23-19(14)25-20(16)26/h3-10,12H,1-2H3,(H,22,24)(H,23,25,26)/t12-/m0/s1
InChIKeyKDCVXICODYWURD-LBPRGKRZSA-N
MW396.90 g/mol
LogP5.18
Rot. Bonds4

About 6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one

6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one (PubChem CID 118956109) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one
PubChem CID118956109
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one
SMILESCc1cscc1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)cnc3[nH]c2=O)c1
InChIInChI=1S/C20H17ClN4OS/c1-11-9-27-10-17(11)13-3-4-22-18(7-13)24-12(2)16-6-14-5-15(21)8-23-19(14)25-20(16)26/h3-10,12H,1-2H3,(H,22,24)(H,23,25,26)/t12-/m0/s1
InChIKeyKDCVXICODYWURD-LBPRGKRZSA-N
XLogP5.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one (CID 118956109) is 6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one is Cc1cscc1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)cnc3[nH]c2=O)c1.
What is the InChIKey of 6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one?
The InChIKey is KDCVXICODYWURD-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-11-9-27-10-17(11)13-3-4-22-18(7-13)24-12(2)16-6-14-5-15(21)8-23-19(14)25-20(16)26/h3-10,12H,1-2H3,(H,22,24)(H,23,25,26)/t12-/m0/s1.
What are the key properties of 6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one?
6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one has a molecular weight of 396.90 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1S)-1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 118956109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).