(4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C19H20N4O3S — CID 136854187

IUPAC(4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc2cc([C@H]3SCC(=O)Nc4c3cnn4C(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C19H20N4O3S/c1-10(2)23-18-14(8-20-23)17(27-9-16(24)22-18)13-6-11-4-5-12(26-3)7-15(11)21-19(13)25/h4-8,10,17H,9H2,1-3H3,(H,21,25)(H,22,24)/t17-/m1/s1
InChIKeyQTLWDVOSDHQRDG-QGZVFWFLSA-N
MW384.46 g/mol
LogP3.09
Rot. Bonds3

About (4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136854187) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is (4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136854187
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name(4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc2cc([C@H]3SCC(=O)Nc4c3cnn4C(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C19H20N4O3S/c1-10(2)23-18-14(8-20-23)17(27-9-16(24)22-18)13-6-11-4-5-12(26-3)7-15(11)21-19(13)25/h4-8,10,17H,9H2,1-3H3,(H,21,25)(H,22,24)/t17-/m1/s1
InChIKeyQTLWDVOSDHQRDG-QGZVFWFLSA-N
XLogP3.09
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136854187) is (4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc2cc([C@H]3SCC(=O)Nc4c3cnn4C(C)C)c(=O)[nH]c2c1.
What is the InChIKey of (4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is QTLWDVOSDHQRDG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-10(2)23-18-14(8-20-23)17(27-9-16(24)22-18)13-6-11-4-5-12(26-3)7-15(11)21-19(13)25/h4-8,10,17H,9H2,1-3H3,(H,21,25)(H,22,24)/t17-/m1/s1.
What are the key properties of (4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 384.46 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136854187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).