(4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H21NO2S2 — CID 97108378

IUPAC(4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESO=S1(=O)CCC(CN[C@H]2CCCc3sccc32)CC1
InChIInChI=1S/C14H21NO2S2/c16-19(17)8-5-11(6-9-19)10-15-13-2-1-3-14-12(13)4-7-18-14/h4,7,11,13,15H,1-3,5-6,8-10H2/t13-/m0/s1
InChIKeyDADFAWXYEWKURD-ZDUSSCGKSA-N
MW299.46 g/mol
LogP2.54
Rot. Bonds3

About (4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

(4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 97108378) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is (4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name(4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID97108378
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name(4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESO=S1(=O)CCC(CN[C@H]2CCCc3sccc32)CC1
InChIInChI=1S/C14H21NO2S2/c16-19(17)8-5-11(6-9-19)10-15-13-2-1-3-14-12(13)4-7-18-14/h4,7,11,13,15H,1-3,5-6,8-10H2/t13-/m0/s1
InChIKeyDADFAWXYEWKURD-ZDUSSCGKSA-N
XLogP2.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

4-{2-[(2-Thienylmethyl)amino]ethyl}benzenesulfonamide hydrochloride
CID 2968958
4-{2-[(2-Thienylmethyl)amino]ethyl}benzenesulfonamide
CID 1817801
1-phenyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]methanesulfonamide
CID 47087743
N-methyl-3-[1-(thiophen-3-ylmethylamino)ethyl]benzenesulfonamide
CID 56824136
3-(Methylamino)-2,3-dihydro-1lambda6-benzothiophene-1,1-dione hydrochloride
CID 71756980
N-(1-benzylpiperidin-4-yl)thiophene-2-sulfonamide
CID 2747499
N-[(1-benzylpiperidin-4-yl)methyl]thiophene-2-sulfonamide
CID 16887767
2-phenyl-N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)ethanesulfonamide
CID 16888303
N-(2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethyl)-1-phenylmethanesulfonamide
CID 16932995
[(3S,4R)-1,1-dioxido-4-(2-thienylsulfonyl)tetrahydro-3-thienyl](1-phenylethyl)amine
CID 20897675
[(3S,4R)-1,1-dioxido-4-(2-thienylsulfonyl)tetrahydro-3-thienyl](2-fluorobenzyl)amine
CID 20897677
[(3S,4R)-1,1-dioxido-4-(2-thienylsulfonyl)tetrahydro-3-thienyl](4-fluorobenzyl)amine
CID 20897678

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of (4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 97108378) is (4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for (4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for (4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is O=S1(=O)CCC(CN[C@H]2CCCc3sccc32)CC1.
What is the InChIKey of (4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is DADFAWXYEWKURD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2S2/c16-19(17)8-5-11(6-9-19)10-15-13-2-1-3-14-12(13)4-7-18-14/h4,7,11,13,15H,1-3,5-6,8-10H2/t13-/m0/s1.
What are the key properties of (4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
(4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 299.46 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(1,1-dioxothian-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 97108378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).