3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one

C24H26N2OS2 — CID 26140353

IUPAC3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESO=c1c(-c2cccc3ccsc23)cc2c(n1CC1CC1)CCN([C@H]1CCSC1)C2
InChIInChI=1S/C24H26N2OS2/c27-24-21(20-3-1-2-17-7-11-29-23(17)20)12-18-14-25(19-8-10-28-15-19)9-6-22(18)26(24)13-16-4-5-16/h1-3,7,11-12,16,19H,4-6,8-10,13-15H2/t19-/m0/s1
InChIKeyXSFXSIJTTJNBRU-IBGZPJMESA-N
MW422.62 g/mol
LogP5.00
Rot. Bonds4

About 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one

3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one (PubChem CID 26140353) has the molecular formula C24H26N2OS2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
PubChem CID26140353
Molecular FormulaC24H26N2OS2
Molecular Weight422.62 g/mol
Exact Mass422.15
IUPAC Name3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESO=c1c(-c2cccc3ccsc23)cc2c(n1CC1CC1)CCN([C@H]1CCSC1)C2
InChIInChI=1S/C24H26N2OS2/c27-24-21(20-3-1-2-17-7-11-29-23(17)20)12-18-14-25(19-8-10-28-15-19)9-6-22(18)26(24)13-16-4-5-16/h1-3,7,11-12,16,19H,4-6,8-10,13-15H2/t19-/m0/s1
InChIKeyXSFXSIJTTJNBRU-IBGZPJMESA-N
XLogP5.00
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The IUPAC name of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one (CID 26140353) is 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one is O=c1c(-c2cccc3ccsc23)cc2c(n1CC1CC1)CCN([C@H]1CCSC1)C2.
What is the InChIKey of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The InChIKey is XSFXSIJTTJNBRU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N2OS2/c27-24-21(20-3-1-2-17-7-11-29-23(17)20)12-18-14-25(19-8-10-28-15-19)9-6-22(18)26(24)13-16-4-5-16/h1-3,7,11-12,16,19H,4-6,8-10,13-15H2/t19-/m0/s1.
What are the key properties of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one?
3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one has a molecular weight of 422.62 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(3S)-thiolan-3-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one is sourced from PubChem (CID 26140353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).