2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide

C19H22N4O4S2 — CID 97496396

IUPAC2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide
SMILESNC(=O)COc1cccc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCSCC2)c1
InChIInChI=1S/C19H22N4O4S2/c20-14(24)9-27-13-3-1-2-11(8-13)17-16-18(21-15(25)10-29-17)23(22-19(16)26)12-4-6-28-7-5-12/h1-3,8,12,17H,4-7,9-10H2,(H2,20,24)(H,21,25)(H,22,26)/t17-/m0/s1
InChIKeyKRKBFVXUAOSSFV-KRWDZBQOSA-N
MW434.54 g/mol
LogP1.88
Rot. Bonds5

About 2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide

2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide (PubChem CID 97496396) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide
PubChem CID97496396
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide
SMILESNC(=O)COc1cccc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCSCC2)c1
InChIInChI=1S/C19H22N4O4S2/c20-14(24)9-27-13-3-1-2-11(8-13)17-16-18(21-15(25)10-29-17)23(22-19(16)26)12-4-6-28-7-5-12/h1-3,8,12,17H,4-7,9-10H2,(H2,20,24)(H,21,25)(H,22,26)/t17-/m0/s1
InChIKeyKRKBFVXUAOSSFV-KRWDZBQOSA-N
XLogP1.88
TPSA119.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide?
The IUPAC name of 2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide (CID 97496396) is 2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide is NC(=O)COc1cccc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCSCC2)c1.
What is the InChIKey of 2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide?
The InChIKey is KRKBFVXUAOSSFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c20-14(24)9-27-13-3-1-2-11(8-13)17-16-18(21-15(25)10-29-17)23(22-19(16)26)12-4-6-28-7-5-12/h1-3,8,12,17H,4-7,9-10H2,(H2,20,24)(H,21,25)(H,22,26)/t17-/m0/s1.
What are the key properties of 2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide?
2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide has a molecular weight of 434.54 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide is sourced from PubChem (CID 97496396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).